diff --git a/.gitignore b/.gitignore
index 6b68b80ca..2f9419925 100644
--- a/.gitignore
+++ b/.gitignore
@@ -1,4 +1,5 @@
 *.json
+!ml_peg/calcs/bulk_crystal/qha_lattice_constants/data/*.json
 *.html
 *.dat
 *.lock
diff --git a/docs/source/user_guide/benchmarks/bulk_crystal.rst b/docs/source/user_guide/benchmarks/bulk_crystal.rst
index 575bbcc11..9bada2846 100644
--- a/docs/source/user_guide/benchmarks/bulk_crystal.rst
+++ b/docs/source/user_guide/benchmarks/bulk_crystal.rst
@@ -115,3 +115,95 @@ Reference data:
 
 * Same as input data
 * PBE
+
+
+Quasiharmonic Approximation
+===========================
+
+Summary
+-------
+
+Performance in evaluating temperature-dependent thermodynamic properties using the
+quasiharmonic approximation (QHA). Each data point is a (structure, temperature, pressure)
+triple with experimental reference values.
+
+The QHA extends the harmonic approximation by accounting for volume-dependent phonon
+frequencies, enabling prediction of thermal expansion and bulk properties at temperature.
+
+
+Metrics
+-------
+
+(1) Lattice constant MAE (Experimental)
+
+Mean absolute error of equilibrium lattice constants at target temperature and pressure
+conditions.
+
+(2) Volume per atom MAE (Experimental)
+
+Mean absolute error of equilibrium volume per atom at target (structure, T, P) conditions.
+
+(3) Thermal expansion MAE (Experimental)
+
+Mean absolute error of thermal expansion coefficient (in 10⁻⁶ K⁻¹) at target conditions.
+
+(4) Bulk modulus MAE (Experimental)
+
+Mean absolute error of isothermal bulk modulus (in GPa) at target temperature and pressure.
+
+(5) Heat capacity MAE (Experimental)
+
+Mean absolute error of heat capacity at constant pressure (in J/mol·K) at target conditions.
+
+
+Methodology
+-----------
+
+The benchmark uses atomate2's ``ForceFieldQhaMaker`` workflow, which performs:
+
+1. **Initial relaxation**: The input structure is fully relaxed (cell + positions) using
+   the MLIP. We use an fmax of 0.0005 eV/Å.
+
+2. **Equation of state (EOS) sampling**: Multiple strained structures are generated around
+   the equilibrium volume (default: ±5% strain, 10 volumes).
+
+3. **Phonon calculations**: For each strained volume, phonon frequencies are computed using
+   the finite displacement method with a supercell approach using the default strategy in atomate2.
+
+4. **Free energy fitting**: The Helmholtz free energy F(V,T) is computed at each volume and
+   temperature using phonopy by combining:
+
+   - Electronic energy E(V) from the EOS
+   - Vibrational free energy F_vib(V,T) from phonon calculations
+
+5. **QHA analysis**: Temperature-dependent equilibrium properties are extracted by minimizing
+   F(V,T) at each temperature:
+
+   - V(T): equilibrium volume vs temperature
+   - α(T): thermal expansion coefficient
+   - B(T): isothermal bulk modulus
+   - C_p(T): heat capacity at constant pressure
+
+The workflow uses the Vinet equation of state for fitting and supports pressure-dependent
+calculations.
+
+
+Computational cost
+------------------
+
+High: Each QHA calculation requires multiple phonon calculations (one per volume point).
+The cost depends strongly on the size and symmetry of the structure. As a rough guide, Silicon
+in the diamond structure takes around a minute on gpu.
+
+
+Data availability
+-----------------
+
+Input structures:
+
+* CIF files for bulk crystals (e.g., Si in diamond structure)
+
+Reference data:
+
+* Experimental thermophysical properties from TPRC Data Series (Thermophysical properties
+  of matter, Vol. 12-13)
diff --git a/ml_peg/analysis/bulk_crystal/quasiharmonic/analyse_quasiharmonic.py b/ml_peg/analysis/bulk_crystal/quasiharmonic/analyse_quasiharmonic.py
new file mode 100644
index 000000000..715a3d64a
--- /dev/null
+++ b/ml_peg/analysis/bulk_crystal/quasiharmonic/analyse_quasiharmonic.py
@@ -0,0 +1,431 @@
+"""Analyse quasiharmonic benchmark results."""
+
+from __future__ import annotations
+
+from pathlib import Path
+from typing import Any
+
+import pandas as pd
+import pytest
+
+from ml_peg.analysis.utils.decorators import build_table, plot_parity
+from ml_peg.analysis.utils.utils import load_metrics_config, mae
+from ml_peg.app import APP_ROOT
+from ml_peg.calcs import CALCS_ROOT
+from ml_peg.models.get_models import get_model_names
+from ml_peg.models.models import current_models
+
+MODELS = get_model_names(current_models)
+CALC_PATH = CALCS_ROOT / "bulk_crystal" / "quasiharmonic" / "outputs"
+OUT_PATH = APP_ROOT / "data" / "bulk_crystal" / "quasiharmonic"
+
+METRICS_CONFIG_PATH = Path(__file__).with_name("metrics.yml")
+DEFAULT_THRESHOLDS, DEFAULT_TOOLTIPS, DEFAULT_WEIGHTS = load_metrics_config(
+    METRICS_CONFIG_PATH
+)
+
+
+def _make_hoverdata() -> dict[str, list]:
+    """
+    Create empty hoverdata dictionary for QHA plots.
+
+    Returns
+    -------
+    dict[str, list]
+        Empty hoverdata with Material, Temperature, and Pressure keys.
+    """
+    return {
+        "Material": [],
+        "Temperature (K)": [],
+        "Pressure (GPa)": [],
+    }
+
+
+# Hover data for interactive plots (populated during fixture execution)
+HOVERDATA_LATTICE = _make_hoverdata()
+HOVERDATA_VOLUME = _make_hoverdata()
+HOVERDATA_THERMAL_EXPANSION = _make_hoverdata()
+HOVERDATA_BULK_MODULUS = _make_hoverdata()
+HOVERDATA_HEAT_CAPACITY = _make_hoverdata()
+
+
+def _load_results(model_name: str) -> pd.DataFrame:
+    """
+    Load results for a given model.
+
+    Parameters
+    ----------
+    model_name
+        Name of the model.
+
+    Returns
+    -------
+    pd.DataFrame
+        Results dataframe or empty dataframe if missing.
+    """
+    path = CALC_PATH / model_name / "results.csv"
+    if not path.exists():
+        return pd.DataFrame()
+    df = pd.read_csv(path)
+    # Filter to only successful calculations
+    if "status" in df.columns:
+        df = df[df["status"] == "success"]
+    return df.sort_values(["material", "temperature_K", "pressure_GPa"]).reset_index(
+        drop=True
+    )
+
+
+def _gather_parity_data(
+    ref_col: str,
+    pred_col: str,
+    hoverdata: dict[str, list],
+) -> dict[str, list]:
+    """
+    Gather reference and predicted values for parity plotting.
+
+    Parameters
+    ----------
+    ref_col
+        Column name for reference values.
+    pred_col
+        Column name for predicted values.
+    hoverdata
+        Hoverdata dictionary to populate (mutated in place).
+
+    Returns
+    -------
+    dict[str, list]
+        Dictionary of reference and predicted values per model.
+    """
+    OUT_PATH.mkdir(parents=True, exist_ok=True)
+
+    results: dict[str, list] = {"ref": []} | {mlip: [] for mlip in MODELS}
+    ref_stored = False
+
+    for model_name in MODELS:
+        df = _load_results(model_name)
+        if df.empty:
+            continue
+
+        if ref_col not in df.columns or pred_col not in df.columns:
+            continue
+
+        valid_df = df.dropna(subset=[pred_col, ref_col])
+        results[model_name] = valid_df[pred_col].tolist()
+
+        if not ref_stored and not valid_df.empty:
+            results["ref"] = valid_df[ref_col].tolist()
+            hoverdata["Material"] = valid_df["material"].tolist()
+            hoverdata["Temperature (K)"] = valid_df["temperature_K"].tolist()
+            hoverdata["Pressure (GPa)"] = valid_df["pressure_GPa"].tolist()
+            ref_stored = True
+
+    return results
+
+
+def _calculate_mae(parity_data: dict[str, list]) -> dict[str, float | None]:
+    """
+    Calculate MAE for each model from parity data.
+
+    Parameters
+    ----------
+    parity_data
+        Dictionary with 'ref' key and model name keys containing lists.
+
+    Returns
+    -------
+    dict[str, float | None]
+        MAE values for each model, None if data is missing or mismatched.
+    """
+    results: dict[str, float | None] = {}
+    ref = parity_data.get("ref", [])
+    for model_name in MODELS:
+        pred = parity_data.get(model_name, [])
+        if not ref or not pred or len(ref) != len(pred):
+            results[model_name] = None
+        else:
+            results[model_name] = mae(ref, pred)
+    return results
+
+
+@pytest.fixture
+@plot_parity(
+    filename=OUT_PATH / "figure_qha_lattice_constants.json",
+    title="QHA Lattice Constants",
+    x_label="Predicted lattice constant / \u00c5",
+    y_label="Reference lattice constant / \u00c5",
+    hoverdata=HOVERDATA_LATTICE,
+)
+def qha_lattice_constants() -> dict[str, list]:
+    """
+    Gather reference and predicted lattice constants for parity plotting.
+
+    Returns
+    -------
+    dict[str, list]
+        Dictionary of reference and predicted values per model.
+    """
+    return _gather_parity_data("ref_lattice_a", "pred_lattice_a", HOVERDATA_LATTICE)
+
+
+@pytest.fixture
+@plot_parity(
+    filename=OUT_PATH / "figure_qha_volume_per_atom.json",
+    title="QHA Volume per Atom",
+    x_label="Predicted volume per atom / ų/atom",
+    y_label="Reference volume per atom / ų/atom",
+    hoverdata=HOVERDATA_VOLUME,
+)
+def qha_volume_per_atom() -> dict[str, list]:
+    """
+    Gather reference and predicted equilibrium volume per atom.
+
+    Returns
+    -------
+    dict[str, list]
+        Dictionary of reference and predicted values per model.
+    """
+    return _gather_parity_data(
+        "ref_volume_per_atom", "pred_volume_per_atom", HOVERDATA_VOLUME
+    )
+
+
+@pytest.fixture
+@plot_parity(
+    filename=OUT_PATH / "figure_qha_thermal_expansion.json",
+    title="QHA Thermal Expansion",
+    x_label="Predicted thermal expansion / 10\u207b\u2076 K\u207b\u00b9",
+    y_label="Reference thermal expansion / 10\u207b\u2076 K\u207b\u00b9",
+    hoverdata=HOVERDATA_THERMAL_EXPANSION,
+)
+def qha_thermal_expansion() -> dict[str, list]:
+    """
+    Gather reference and predicted thermal expansion coefficients.
+
+    Returns
+    -------
+    dict[str, list]
+        Dictionary of reference and predicted values per model.
+    """
+    return _gather_parity_data(
+        "ref_thermal_expansion_1e6_K",
+        "pred_thermal_expansion_1e6_K",
+        HOVERDATA_THERMAL_EXPANSION,
+    )
+
+
+@pytest.fixture
+@plot_parity(
+    filename=OUT_PATH / "figure_qha_bulk_modulus.json",
+    title="QHA Bulk Modulus",
+    x_label="Predicted bulk modulus / GPa",
+    y_label="Reference bulk modulus / GPa",
+    hoverdata=HOVERDATA_BULK_MODULUS,
+)
+def qha_bulk_modulus() -> dict[str, list]:
+    """
+    Gather reference and predicted bulk modulus values.
+
+    Returns
+    -------
+    dict[str, list]
+        Dictionary of reference and predicted values per model.
+    """
+    return _gather_parity_data(
+        "ref_bulk_modulus_GPa", "pred_bulk_modulus_GPa", HOVERDATA_BULK_MODULUS
+    )
+
+
+@pytest.fixture
+@plot_parity(
+    filename=OUT_PATH / "figure_qha_heat_capacity.json",
+    title="QHA Heat Capacity",
+    x_label="Predicted heat capacity / J/(mol·K)",
+    y_label="Reference heat capacity / J/(mol·K)",
+    hoverdata=HOVERDATA_HEAT_CAPACITY,
+)
+def qha_heat_capacity() -> dict[str, list]:
+    """
+    Gather reference and predicted heat capacity values.
+
+    Returns
+    -------
+    dict[str, list]
+        Dictionary of reference and predicted values per model.
+    """
+    return _gather_parity_data(
+        "ref_heat_capacity_J_mol_K",
+        "pred_heat_capacity_J_mol_K",
+        HOVERDATA_HEAT_CAPACITY,
+    )
+
+
+@pytest.fixture
+def lattice_constant_mae(
+    qha_lattice_constants: dict[str, list],
+) -> dict[str, float | None]:
+    """
+    Mean absolute error for lattice constants.
+
+    Parameters
+    ----------
+    qha_lattice_constants
+        Reference and predicted lattice constants.
+
+    Returns
+    -------
+    dict[str, float | None]
+        MAE values for each model.
+    """
+    return _calculate_mae(qha_lattice_constants)
+
+
+@pytest.fixture
+def volume_per_atom_mae(
+    qha_volume_per_atom: dict[str, list],
+) -> dict[str, float | None]:
+    """
+    Mean absolute error for equilibrium volume per atom.
+
+    Parameters
+    ----------
+    qha_volume_per_atom
+        Reference and predicted volumes per atom.
+
+    Returns
+    -------
+    dict[str, float | None]
+        MAE values for each model.
+    """
+    return _calculate_mae(qha_volume_per_atom)
+
+
+@pytest.fixture
+def thermal_expansion_mae(
+    qha_thermal_expansion: dict[str, list],
+) -> dict[str, float | None]:
+    """
+    Mean absolute error for thermal expansion coefficient.
+
+    Parameters
+    ----------
+    qha_thermal_expansion
+        Reference and predicted thermal expansion.
+
+    Returns
+    -------
+    dict[str, float | None]
+        MAE values for each model.
+    """
+    return _calculate_mae(qha_thermal_expansion)
+
+
+@pytest.fixture
+def bulk_modulus_mae(qha_bulk_modulus: dict[str, list]) -> dict[str, float | None]:
+    """
+    Mean absolute error for bulk modulus.
+
+    Parameters
+    ----------
+    qha_bulk_modulus
+        Reference and predicted bulk modulus.
+
+    Returns
+    -------
+    dict[str, float | None]
+        MAE values for each model.
+    """
+    return _calculate_mae(qha_bulk_modulus)
+
+
+@pytest.fixture
+def heat_capacity_mae(qha_heat_capacity: dict[str, list]) -> dict[str, float | None]:
+    """
+    Mean absolute error for heat capacity at constant pressure.
+
+    Parameters
+    ----------
+    qha_heat_capacity
+        Reference and predicted heat capacity.
+
+    Returns
+    -------
+    dict[str, float | None]
+        MAE values for each model.
+    """
+    return _calculate_mae(qha_heat_capacity)
+
+
+@pytest.fixture
+@build_table(
+    filename=OUT_PATH / "quasiharmonic_metrics_table.json",
+    metric_tooltips=DEFAULT_TOOLTIPS,
+    thresholds=DEFAULT_THRESHOLDS,
+    weights=DEFAULT_WEIGHTS,
+)
+def metrics(
+    lattice_constant_mae: dict[str, float | None],
+    volume_per_atom_mae: dict[str, float | None],
+    thermal_expansion_mae: dict[str, float | None],
+    bulk_modulus_mae: dict[str, float | None],
+    heat_capacity_mae: dict[str, float | None],
+) -> dict[str, dict[str, float | None]]:
+    """
+    Build metrics dictionary for quasiharmonic benchmark.
+
+    Each metric is computed over (structure, temperature, pressure) data points.
+
+    Parameters
+    ----------
+    lattice_constant_mae
+        Lattice constant MAE per model.
+    volume_per_atom_mae
+        Volume per atom MAE per model.
+    thermal_expansion_mae
+        Thermal expansion MAE per model.
+    bulk_modulus_mae
+        Bulk modulus MAE per model.
+    heat_capacity_mae
+        Heat capacity MAE per model.
+
+    Returns
+    -------
+    dict[str, dict[str, float | None]]
+        Metrics dictionary.
+    """
+    return {
+        "Lattice constant MAE": lattice_constant_mae,
+        "Volume per atom MAE": volume_per_atom_mae,
+        "Thermal expansion MAE": thermal_expansion_mae,
+        "Bulk modulus MAE": bulk_modulus_mae,
+        "Heat capacity MAE": heat_capacity_mae,
+    }
+
+
+def test_quasiharmonic(
+    metrics: dict[str, dict[str, Any]],
+    qha_lattice_constants: dict[str, list],
+    qha_volume_per_atom: dict[str, list],
+    qha_thermal_expansion: dict[str, list],
+    qha_bulk_modulus: dict[str, list],
+    qha_heat_capacity: dict[str, list],
+) -> None:
+    """
+    Run quasiharmonic analysis test.
+
+    Parameters
+    ----------
+    metrics
+        Metrics dictionary.
+    qha_lattice_constants
+        Lattice constants parity data.
+    qha_volume_per_atom
+        Volume per atom parity data.
+    qha_thermal_expansion
+        Thermal expansion parity data.
+    qha_bulk_modulus
+        Bulk modulus parity data.
+    qha_heat_capacity
+        Heat capacity parity data.
+    """
+    return
diff --git a/ml_peg/analysis/bulk_crystal/quasiharmonic/metrics.yml b/ml_peg/analysis/bulk_crystal/quasiharmonic/metrics.yml
new file mode 100644
index 000000000..09cd01c85
--- /dev/null
+++ b/ml_peg/analysis/bulk_crystal/quasiharmonic/metrics.yml
@@ -0,0 +1,40 @@
+metrics:
+  Lattice constant MAE:
+    good: 0.02
+    bad: 0.1
+    unit: "\u00c5"
+    tooltip: "Mean Absolute Error of lattice constants at target (structure, T, P) conditions from QHA"
+    level_of_theory: Experimental
+    weight: 2.0
+
+  Volume per atom MAE:
+    good: 0.02
+    bad: 0.1
+    unit: "ų/atom"
+    tooltip: "Mean Absolute Error of equilibrium volume per atom at target (structure, T, P) conditions"
+    level_of_theory: Experimental
+    weight: 1.5
+
+  Thermal expansion MAE:
+    good: 0.0
+    bad: 2.0
+    unit: "10\u207b\u2076 K\u207b\u00b9"
+    tooltip: "Mean Absolute Error of thermal expansion coefficient at target (structure, T, P) conditions"
+    level_of_theory: Experimental
+    weight: 1.0
+
+  Bulk modulus MAE:
+    good: 0.0
+    bad: 10.0
+    unit: GPa
+    tooltip: "Mean Absolute Error of bulk modulus at target (structure, T, P) conditions"
+    level_of_theory: Experimental
+    weight: 1.0
+
+  Heat capacity MAE:
+    good: 0.0
+    bad: 5.0
+    unit: "J/(mol\u00b7K)"
+    tooltip: "Mean Absolute Error of heat capacity at constant pressure at target (structure, T, P) conditions"
+    level_of_theory: Experimental
+    weight: 1.0
diff --git a/ml_peg/app/bulk_crystal/quasiharmonic/app_quasiharmonic.py b/ml_peg/app/bulk_crystal/quasiharmonic/app_quasiharmonic.py
new file mode 100644
index 000000000..e4376eb7a
--- /dev/null
+++ b/ml_peg/app/bulk_crystal/quasiharmonic/app_quasiharmonic.py
@@ -0,0 +1,84 @@
+"""Quasiharmonic benchmark app layout and callbacks."""
+
+from __future__ import annotations
+
+from dash import Dash
+from dash.html import Div
+
+from ml_peg.app import APP_ROOT
+from ml_peg.app.base_app import BaseApp
+from ml_peg.app.utils.build_callbacks import plot_from_table_column
+from ml_peg.app.utils.load import read_plot
+
+BENCHMARK_NAME = "Quasiharmonic"
+DOCS_URL = (
+    "https://ddmms.github.io/ml-peg/user_guide/benchmarks/bulk_crystal.html"
+    "#quasiharmonic"
+)
+DATA_PATH = APP_ROOT / "data" / "bulk_crystal" / "quasiharmonic"
+
+
+class QuasiharmonicApp(BaseApp):
+    """Quasiharmonic benchmark app layout and callbacks."""
+
+    def register_callbacks(self) -> None:
+        """Register callbacks to app."""
+        # Define plot paths and their metric mappings
+        plot_configs = [
+            ("figure_qha_lattice_constants.json", "Lattice constant MAE", "lattice"),
+            ("figure_qha_volume_per_atom.json", "Volume per atom MAE", "volume"),
+            ("figure_qha_thermal_expansion.json", "Thermal expansion MAE", "thermal"),
+            ("figure_qha_bulk_modulus.json", "Bulk modulus MAE", "bulk-modulus"),
+            ("figure_qha_heat_capacity.json", "Heat capacity MAE", "heat-capacity"),
+        ]
+
+        # Build column-to-plot mapping
+        column_to_plot = {}
+        for filename, metric_name, plot_id_suffix in plot_configs:
+            plot_path = DATA_PATH / filename
+            if plot_path.exists():
+                scatter = read_plot(
+                    plot_path,
+                    id=f"{BENCHMARK_NAME}-figure-{plot_id_suffix}",
+                )
+                column_to_plot[metric_name] = scatter
+
+        if column_to_plot:
+            plot_from_table_column(
+                table_id=self.table_id,
+                plot_id=f"{BENCHMARK_NAME}-figure-placeholder",
+                column_to_plot=column_to_plot,
+            )
+
+
+def get_app() -> QuasiharmonicApp:
+    """
+    Get quasiharmonic benchmark app.
+
+    Returns
+    -------
+    QuasiharmonicApp
+        Benchmark layout and callback registration.
+    """
+    return QuasiharmonicApp(
+        name=BENCHMARK_NAME,
+        description=(
+            "Temperature-dependent thermodynamic properties using the "
+            "quasiharmonic approximation (QHA). Evaluates MLIP predictions of "
+            "lattice constants, volume, thermal expansion, bulk modulus, "
+            "and heat capacity as a function of temperature and pressure."
+        ),
+        docs_url=DOCS_URL,
+        table_path=DATA_PATH / "quasiharmonic_metrics_table.json",
+        extra_components=[
+            Div(id=f"{BENCHMARK_NAME}-figure-placeholder"),
+        ],
+    )
+
+
+if __name__ == "__main__":
+    full_app = Dash(__name__, assets_folder=DATA_PATH.parent.parent)
+    qha_app = get_app()
+    full_app.layout = qha_app.layout
+    qha_app.register_callbacks()
+    full_app.run(port=8063, debug=True)
diff --git a/ml_peg/calcs/bulk_crystal/quasiharmonic/calc_quasiharmonic.py b/ml_peg/calcs/bulk_crystal/quasiharmonic/calc_quasiharmonic.py
new file mode 100644
index 000000000..98a9cb40d
--- /dev/null
+++ b/ml_peg/calcs/bulk_crystal/quasiharmonic/calc_quasiharmonic.py
@@ -0,0 +1,549 @@
+"""
+Run calculations for quasiharmonic benchmark using atomate2.
+
+This module implements a quasiharmonic approximation (QHA) workflow using
+atomate2's ForceFieldQhaMaker. It supports all force fields in ml-peg through
+atomate2's ASE calculator integration.
+
+The workflow computes temperature-dependent thermodynamic properties including:
+- Equilibrium volume vs temperature
+- Lattice constants vs temperature
+- Thermal expansion coefficient
+- Heat capacity and free energy
+"""
+
+from __future__ import annotations
+
+import json
+from pathlib import Path
+from typing import TYPE_CHECKING, Any
+import uuid
+
+from jobflow import JobStore, run_locally
+from maggma.stores import MemoryStore
+import pandas as pd
+from pymatgen.io.ase import AseAtomsAdaptor
+import pytest
+
+from ml_peg.models.get_models import get_model_names, load_model_configs
+from ml_peg.models.models import current_models
+
+if TYPE_CHECKING:
+    from pymatgen.core import Structure
+
+MODELS = get_model_names(current_models)
+
+DATA_PATH = Path(__file__).parent / "data"
+OUT_PATH = Path(__file__).parent / "outputs"
+
+# Load reference data
+REFERENCE_FILE = DATA_PATH / "quasiharmonic_reference.json"
+
+
+def get_atomate2_config(model_name: str) -> dict[str, Any]:
+    """
+    Get atomate2-compatible configuration for a ml-peg model.
+
+    Parameters
+    ----------
+    model_name
+        Name of the model in ml-peg's models.yml.
+
+    Returns
+    -------
+    dict[str, Any]
+        Configuration dict with 'force_field_name' and 'calculator_kwargs'.
+
+    Raises
+    ------
+    ValueError
+        If the model is not supported by atomate2.
+    """
+    from atomate2.forcefields import MLFF
+
+    configs, _ = load_model_configs((model_name,))
+    cfg = configs.get(model_name, {})
+    if not cfg:
+        raise ValueError(f"Model '{model_name}' not found in models.yml")
+    class_name = cfg.get("class_name", "")
+    kwargs = cfg.get("kwargs", {})
+
+    # Map ml-peg models to atomate2 MLFF and calculator_kwargs
+    if class_name == "mace_mp":
+        model_id = kwargs.get("model", "medium")
+
+        # Map to atomate2 MLFF names
+        if model_id == "medium":
+            return {
+                "force_field_name": MLFF.MACE_MP_0,
+                "calculator_kwargs": {"model": "medium"},
+            }
+        if model_id == "medium-0b3":
+            return {
+                "force_field_name": MLFF.MACE_MP_0B3,
+                "calculator_kwargs": {},
+            }
+        if model_id in ("medium-mpa-0", "mpa-0"):
+            return {
+                "force_field_name": MLFF.MACE_MPA_0,
+                "calculator_kwargs": {},
+            }
+        if model_id in ("medium-omat-0", "omat-0"):
+            # Use MACE generic with specific model
+            return {
+                "force_field_name": MLFF.MACE,
+                "calculator_kwargs": {"model": model_id},
+            }
+        if "matpes" in model_id.lower() or "r2scan" in model_id.lower():
+            return {
+                "force_field_name": MLFF.MATPES_R2SCAN,
+                "calculator_kwargs": kwargs,
+            }
+        return {
+            "force_field_name": MLFF.MACE,
+            "calculator_kwargs": {"model": model_id},
+        }
+
+    if class_name == "OrbCalc":
+        # Orb models - use monty dict format for external calculator
+        orb_name = kwargs.get("name", "orb_v3_conservative_inf_omat")
+        return {
+            "force_field_name": {
+                "@module": "orb_models.forcefield.calculator",
+                "@callable": "ORBCalculator",
+            },
+            "calculator_kwargs": {
+                "model_name": orb_name,
+                "device": cfg.get("device", "cpu"),
+            },
+        }
+
+    if class_name == "PETMADCalculator":
+        # PET-MAD - use monty dict format
+        return {
+            "force_field_name": {
+                "@module": "pet_mad.calculator",
+                "@callable": "PETMADCalculator",
+            },
+            "calculator_kwargs": kwargs,
+        }
+
+    if class_name == "FAIRChemCalculator":
+        # FAIRChem/UMA calculators
+        return {
+            "force_field_name": {
+                "@module": "fairchem.core",
+                "@callable": "FAIRChemCalculator",
+            },
+            "calculator_kwargs": {
+                "model_name": kwargs.get("model_name"),
+                "task_name": kwargs.get("task_name", "omat"),
+            },
+        }
+
+    if class_name == "CHGNetCalculator":
+        return {
+            "force_field_name": MLFF.CHGNet,
+            "calculator_kwargs": kwargs,
+        }
+
+    if class_name == "M3GNetCalculator":
+        return {
+            "force_field_name": MLFF.M3GNet,
+            "calculator_kwargs": kwargs,
+        }
+
+    # Try generic ASE calculator via monty dict
+    module = cfg.get("module", "")
+    if not module:
+        raise ValueError(
+            f"Model '{model_name}' with class '{class_name}' "
+            "is not supported by atomate2"
+        )
+    return {
+        "force_field_name": {
+            "@module": module,
+            "@callable": class_name,
+        },
+        "calculator_kwargs": kwargs,
+    }
+
+
+def load_reference_data() -> dict[str, Any]:
+    """
+    Load reference data for the quasiharmonic benchmark.
+
+    Returns
+    -------
+    dict[str, Any]
+        Reference data containing materials, conditions, and settings.
+    """
+    with REFERENCE_FILE.open(encoding="utf-8") as f:
+        return json.load(f)
+
+
+def load_structure(material: dict[str, Any]) -> Structure:
+    """
+    Load a structure from the data directory.
+
+    Parameters
+    ----------
+    material
+        Material metadata with 'cif_file' or bulk parameters.
+
+    Returns
+    -------
+    Structure
+        Pymatgen Structure object.
+    """
+    from pymatgen.core import Structure
+
+    if "cif_file" in material:
+        cif_path = DATA_PATH / material["cif_file"]
+        if cif_path.exists():
+            return Structure.from_file(str(cif_path))
+
+    # Build from bulk parameters using ASE and convert
+    from ase.build import bulk
+
+    atoms = bulk(
+        material["symbols"],
+        material["lattice_type"],
+        a=material["a0"],
+    )
+    return AseAtomsAdaptor.get_structure(atoms)
+
+
+def run_qha_workflow(
+    structure: Structure,
+    model_name: str,
+    settings: dict[str, Any],
+    pressure_gpa: float = 0.0,
+    work_dir: Path | None = None,
+) -> dict[str, Any]:
+    """
+    Run atomate2 QHA workflow for a given structure and model.
+
+    Parameters
+    ----------
+    structure
+        Pymatgen Structure to run QHA on.
+    model_name
+        Name of the ml-peg model to use.
+    settings
+        QHA workflow settings.
+    pressure_gpa
+        External pressure in GPa.
+    work_dir
+        Working directory for the workflow. If None, uses current directory.
+
+    Returns
+    -------
+    dict[str, Any]
+        QHA workflow results.
+    """
+    from atomate2.forcefields.flows.phonons import PhononMaker
+    from atomate2.forcefields.flows.qha import ForceFieldQhaMaker
+    from atomate2.forcefields.jobs import ForceFieldRelaxMaker, ForceFieldStaticMaker
+
+    # Get atomate2 configuration for this model
+    atomate2_cfg = get_atomate2_config(model_name)
+    force_field_name = atomate2_cfg["force_field_name"]
+    calculator_kwargs = atomate2_cfg["calculator_kwargs"]
+
+    # Extract settings
+    volume_scale = settings.get("volume_scale_range", [-0.05, 0.05])
+    n_volumes = settings.get("n_volumes", 10)
+    eos_type = settings.get("eos_type", "vinet")
+    fmax = settings.get("relax_fmax", 0.001)
+    temp_range = settings.get("temperature_range", [0, 500])
+    temp_step = settings.get("temperature_step", 50)
+    min_length = settings.get("min_length", 10.0)
+
+    # Create makers with the force field configuration
+    initial_relax_maker = ForceFieldRelaxMaker(
+        force_field_name=force_field_name,
+        relax_cell=True,
+        relax_kwargs={"fmax": fmax},
+        calculator_kwargs=calculator_kwargs,
+    )
+
+    eos_relax_maker = ForceFieldRelaxMaker(
+        force_field_name=force_field_name,
+        relax_cell=False,  # Fixed cell for EOS
+        relax_kwargs={"fmax": fmax},
+        calculator_kwargs=calculator_kwargs,
+    )
+
+    phonon_static_maker = ForceFieldStaticMaker(
+        force_field_name=force_field_name,
+        calculator_kwargs=calculator_kwargs,
+    )
+    phonon_static_maker.name = f"{model_name} phonon static"
+
+    phonon_maker = PhononMaker(
+        generate_frequencies_eigenvectors_kwargs={
+            "tmin": temp_range[0],
+            "tmax": temp_range[1],
+            "tstep": temp_step,
+        },
+        bulk_relax_maker=None,  # Already relaxed
+        born_maker=None,  # Skip Born charges for ML potentials
+        static_energy_maker=phonon_static_maker,
+        phonon_displacement_maker=phonon_static_maker,
+        min_length=min_length,
+    )
+
+    # Create QHA flow
+    qha_maker = ForceFieldQhaMaker(
+        initial_relax_maker=initial_relax_maker,
+        eos_relax_maker=eos_relax_maker,
+        phonon_maker=phonon_maker,
+        linear_strain=tuple(volume_scale),
+        number_of_frames=n_volumes,
+        pressure=pressure_gpa if pressure_gpa != 0.0 else None,
+        t_max=temp_range[1],
+        ignore_imaginary_modes=False,
+        skip_analysis=False,
+        eos_type=eos_type,
+        min_length=min_length,
+    )
+
+    # Create flow
+    flow = qha_maker.make(structure=structure)
+
+    # Set up job store
+    job_store = JobStore(
+        MemoryStore(),
+        additional_stores={"data": MemoryStore()},
+    )
+
+    # Run locally with specified working directory
+    run_kwargs = {"ensure_success": True}
+    if work_dir is not None:
+        run_kwargs["root_dir"] = str(work_dir)
+
+    responses = run_locally(flow, store=job_store, **run_kwargs)
+
+    # Extract the PhononQHADoc from the last job's output
+    # The last job is the analyze_free_energy job that returns the QHA document
+    last_uuid = list(responses.keys())[-1]
+    last_response = responses[last_uuid]
+    # The response is a list, index 1 contains the output
+    qha_doc = last_response[1].output
+
+    return {"qha_doc": qha_doc}
+
+
+def _interpolate_at_temperature(
+    temps: list[float],
+    values: list[float] | None,
+    target_temp: float,
+) -> float | None:
+    """
+    Get value at target temperature using nearest neighbor interpolation.
+
+    Parameters
+    ----------
+    temps
+        Temperature values.
+    values
+        Property values (can be None).
+    target_temp
+        Target temperature.
+
+    Returns
+    -------
+    float | None
+        Interpolated value or None if no data.
+    """
+    if not temps or not values:
+        return None
+    idx = min(range(len(temps)), key=lambda i: abs(temps[i] - target_temp))
+    return values[idx]
+
+
+def extract_qha_properties(
+    qha_doc: Any,
+    temperature: float,
+    n_atoms_conventional: int = 8,
+) -> dict[str, float | None]:
+    """
+    Extract QHA properties at a specific temperature from PhononQHADoc.
+
+    Parameters
+    ----------
+    qha_doc
+        PhononQHADoc from atomate2 workflow.
+    temperature
+        Target temperature in K.
+    n_atoms_conventional
+        Number of atoms in the conventional cell (for volume conversion).
+        Default is 8 for diamond structure.
+
+    Returns
+    -------
+    dict[str, float | None]
+        Extracted properties at target temperature.
+    """
+    properties: dict[str, float | None] = {
+        "volume_per_atom": None,
+        "lattice_a": None,
+        "thermal_expansion": None,
+        "bulk_modulus": None,
+        "heat_capacity": None,
+    }
+
+    if qha_doc is None:
+        return properties
+
+    temps = getattr(qha_doc, "temperatures", None) or []
+    if not temps:
+        return properties
+
+    # Volume per atom (atomate2 outputs volume per atom directly)
+    vol_t = getattr(qha_doc, "volume_temperature", None)
+    vol_per_atom = _interpolate_at_temperature(temps, vol_t, temperature)
+    if vol_per_atom is not None:
+        properties["volume_per_atom"] = vol_per_atom
+        # Lattice constant from conventional cell volume
+        properties["lattice_a"] = (vol_per_atom * n_atoms_conventional) ** (1 / 3)
+
+    # Thermal expansion (K^-1, convert to 10^-6 K^-1)
+    te = getattr(qha_doc, "thermal_expansion", None)
+    te_value = _interpolate_at_temperature(temps, te, temperature)
+    if te_value is not None:
+        properties["thermal_expansion"] = te_value * 1e6
+
+    # Bulk modulus (GPa)
+    bm = getattr(qha_doc, "bulk_modulus_temperature", None)
+    bm_value = _interpolate_at_temperature(temps, bm, temperature)
+    if bm_value is not None:
+        properties["bulk_modulus"] = bm_value
+
+    # Heat capacity (J/mol·K)
+    cp = getattr(qha_doc, "heat_capacity_p_numerical", None)
+    cp_value = _interpolate_at_temperature(temps, cp, temperature)
+    if cp_value is not None:
+        properties["heat_capacity"] = cp_value
+
+    return properties
+
+
+@pytest.mark.slow
+@pytest.mark.parametrize("model_name", MODELS)
+def test_quasiharmonic(model_name: str) -> None:
+    """
+    Run quasiharmonic benchmark for a given MLIP using atomate2.
+
+    Parameters
+    ----------
+    model_name
+        Name of the model from ml-peg models registry.
+    """
+    # Check if model is supported
+    try:
+        get_atomate2_config(model_name)
+    except ValueError as err:
+        pytest.skip(str(err))
+
+    # Load reference data
+    ref_data = load_reference_data()
+    materials = {mat["name"]: mat for mat in ref_data["materials"]}
+    conditions = ref_data["conditions"]
+    settings = ref_data["qha_settings"]
+
+    # Create output directory
+    model_out_dir = OUT_PATH / model_name
+    model_out_dir.mkdir(parents=True, exist_ok=True)
+
+    # Create temporary directory for intermediate workflow files
+    temp_base_dir = model_out_dir / "tmp"
+    temp_base_dir.mkdir(parents=True, exist_ok=True)
+
+    results_list = []
+
+    for condition in conditions:
+        material_name = condition["material"]
+        material = materials[material_name]
+        temperature = condition["temperature_K"]
+        pressure = condition["pressure_GPa"]
+
+        # Load structure
+        structure = load_structure(material)
+
+        # Create unique temporary directory for this calculation
+        calc_id = f"{material_name}_T{temperature}_P{pressure}_{uuid.uuid4().hex[:8]}"
+        calc_work_dir = temp_base_dir / calc_id
+        calc_work_dir.mkdir(parents=True, exist_ok=True)
+
+        # Run workflow
+        try:
+            workflow_result = run_qha_workflow(
+                structure,
+                model_name,
+                settings,
+                pressure_gpa=pressure,
+                work_dir=calc_work_dir,
+            )
+
+            # Extract predictions at target temperature
+            qha_doc = workflow_result.get("qha_doc")
+            properties = extract_qha_properties(qha_doc, temperature)
+
+            results_list.append(
+                {
+                    "material": material_name,
+                    "temperature_K": temperature,
+                    "pressure_GPa": pressure,
+                    "ref_lattice_a": condition["ref_lattice_a"],
+                    "pred_lattice_a": properties["lattice_a"],
+                    "ref_volume_per_atom": condition.get("ref_volume_per_atom"),
+                    "pred_volume_per_atom": properties["volume_per_atom"],
+                    "ref_thermal_expansion_1e6_K": condition.get(
+                        "ref_thermal_expansion_1e6_K"
+                    ),
+                    "pred_thermal_expansion_1e6_K": properties["thermal_expansion"],
+                    "ref_bulk_modulus_GPa": condition.get("ref_bulk_modulus_GPa"),
+                    "pred_bulk_modulus_GPa": properties["bulk_modulus"],
+                    "ref_heat_capacity_J_mol_K": condition.get(
+                        "ref_heat_capacity_J_mol_K"
+                    ),
+                    "pred_heat_capacity_J_mol_K": properties["heat_capacity"],
+                    "status": "success",
+                }
+            )
+
+            # Save full workflow results
+            results_file = (
+                model_out_dir / f"{material_name}_T{temperature}_P{pressure}_qha.json"
+            )
+            with results_file.open("w") as f:
+                # Convert to JSON-serializable format
+                json.dump(
+                    {"properties": properties, "condition": condition},
+                    f,
+                    indent=2,
+                    default=str,
+                )
+
+        except Exception as e:
+            results_list.append(
+                {
+                    "material": material_name,
+                    "temperature_K": temperature,
+                    "pressure_GPa": pressure,
+                    "ref_lattice_a": condition["ref_lattice_a"],
+                    "pred_lattice_a": None,
+                    "status": "failed",
+                    "error": str(e),
+                }
+            )
+
+    # Save results summary
+    df = pd.DataFrame(results_list)
+    df.to_csv(model_out_dir / "results.csv", index=False)
+
+    # Also save as JSON for more detailed data
+    with (model_out_dir / "results.json").open("w") as f:
+        json.dump(results_list, f, indent=2)
diff --git a/pyproject.toml b/pyproject.toml
index 64a36ff30..52bd60519 100644
--- a/pyproject.toml
+++ b/pyproject.toml
@@ -30,7 +30,7 @@ dependencies = [
     "kaleido>=1.0.0",
     "mlipx<0.2,>=0.1.5",
     "scikit-learn>=1.7.1",
-    "typer<1.0.0,>=0.19.1",
+    "typer>=0.19.1,<1.0.0",
     "matcalc",
     "matminer",
     "MDAnalysis",
@@ -64,6 +64,10 @@ orb = [
 pet-mad = [
     "pet-mad == 1.4.4; sys_platform != 'win32'"
 ]
+qha = [
+    "atomate2>=0.0.19",
+    "jobflow>=0.1.18",
+]
 uma = [
     "fairchem-core == 2.10.0",
 ]
diff --git a/uv.lock b/uv.lock
index f828ab629..255775523 100644
--- a/uv.lock
+++ b/uv.lock
@@ -572,23 +572,44 @@ name = "atomate2"
 version = "0.0.21"
 source = { registry = "https://pypi.org/simple" }
 resolution-markers = [
-    "python_full_version < '3.11' and platform_machine == 'aarch64' and sys_platform == 'linux'",
-    "python_full_version < '3.11' and sys_platform == 'win32'",
-    "python_full_version < '3.11' and platform_machine != 'aarch64' and sys_platform == 'linux'",
-    "python_full_version < '3.11' and sys_platform != 'linux' and sys_platform != 'win32'",
+    "python_full_version < '3.11' and platform_machine == 'aarch64' and sys_platform == 'linux' and extra != 'extra-6-ml-peg-grace' and extra != 'extra-6-ml-peg-mace' and extra == 'extra-6-ml-peg-mattersim' and extra == 'extra-6-ml-peg-uma'",
+    "python_full_version < '3.11' and sys_platform == 'win32' and extra != 'extra-6-ml-peg-grace' and extra != 'extra-6-ml-peg-mace' and extra == 'extra-6-ml-peg-mattersim' and extra == 'extra-6-ml-peg-uma'",
+    "python_full_version < '3.11' and platform_machine != 'aarch64' and sys_platform == 'linux' and extra != 'extra-6-ml-peg-grace' and extra != 'extra-6-ml-peg-mace' and extra == 'extra-6-ml-peg-mattersim' and extra == 'extra-6-ml-peg-uma'",
+    "python_full_version < '3.11' and sys_platform != 'linux' and sys_platform != 'win32' and extra != 'extra-6-ml-peg-grace' and extra != 'extra-6-ml-peg-mace' and extra == 'extra-6-ml-peg-mattersim' and extra == 'extra-6-ml-peg-uma'",
+    "python_full_version < '3.11' and platform_machine == 'aarch64' and sys_platform == 'linux' and extra != 'extra-6-ml-peg-grace' and extra != 'extra-6-ml-peg-mace' and extra != 'extra-6-ml-peg-mattersim' and extra == 'extra-6-ml-peg-uma'",
+    "python_full_version < '3.11' and sys_platform == 'win32' and extra != 'extra-6-ml-peg-grace' and extra != 'extra-6-ml-peg-mace' and extra != 'extra-6-ml-peg-mattersim' and extra == 'extra-6-ml-peg-uma'",
+    "python_full_version < '3.11' and platform_machine != 'aarch64' and sys_platform == 'linux' and extra != 'extra-6-ml-peg-grace' and extra != 'extra-6-ml-peg-mace' and extra != 'extra-6-ml-peg-mattersim' and extra == 'extra-6-ml-peg-uma'",
+    "python_full_version < '3.11' and sys_platform != 'linux' and sys_platform != 'win32' and extra != 'extra-6-ml-peg-grace' and extra != 'extra-6-ml-peg-mace' and extra != 'extra-6-ml-peg-mattersim' and extra == 'extra-6-ml-peg-uma'",
+    "python_full_version < '3.11' and platform_machine == 'aarch64' and sys_platform == 'linux' and extra == 'extra-6-ml-peg-grace' and extra == 'extra-6-ml-peg-mace' and extra != 'extra-6-ml-peg-mattersim' and extra != 'extra-6-ml-peg-uma'",
+    "python_full_version < '3.11' and sys_platform == 'win32' and extra == 'extra-6-ml-peg-grace' and extra == 'extra-6-ml-peg-mace' and extra != 'extra-6-ml-peg-mattersim' and extra != 'extra-6-ml-peg-uma'",
+    "(python_full_version < '3.11' and platform_machine != 'aarch64' and sys_platform == 'linux' and extra == 'extra-6-ml-peg-grace' and extra == 'extra-6-ml-peg-mace' and extra != 'extra-6-ml-peg-mattersim' and extra != 'extra-6-ml-peg-uma') or (python_full_version < '3.11' and sys_platform != 'linux' and sys_platform != 'win32' and extra == 'extra-6-ml-peg-grace' and extra == 'extra-6-ml-peg-mace' and extra != 'extra-6-ml-peg-mattersim' and extra != 'extra-6-ml-peg-uma')",
+    "python_full_version < '3.11' and platform_machine == 'aarch64' and sys_platform == 'linux' and extra != 'extra-6-ml-peg-grace' and extra == 'extra-6-ml-peg-mace' and extra != 'extra-6-ml-peg-mattersim' and extra != 'extra-6-ml-peg-uma'",
+    "python_full_version < '3.11' and sys_platform == 'win32' and extra != 'extra-6-ml-peg-grace' and extra == 'extra-6-ml-peg-mace' and extra != 'extra-6-ml-peg-mattersim' and extra != 'extra-6-ml-peg-uma'",
+    "(python_full_version < '3.11' and platform_machine != 'aarch64' and sys_platform == 'linux' and extra != 'extra-6-ml-peg-grace' and extra == 'extra-6-ml-peg-mace' and extra != 'extra-6-ml-peg-mattersim' and extra != 'extra-6-ml-peg-uma') or (python_full_version < '3.11' and sys_platform != 'linux' and sys_platform != 'win32' and extra != 'extra-6-ml-peg-grace' and extra == 'extra-6-ml-peg-mace' and extra != 'extra-6-ml-peg-mattersim' and extra != 'extra-6-ml-peg-uma')",
+    "python_full_version < '3.11' and platform_machine == 'aarch64' and sys_platform == 'linux' and extra == 'extra-6-ml-peg-grace' and extra != 'extra-6-ml-peg-mace' and extra != 'extra-6-ml-peg-mattersim' and extra != 'extra-6-ml-peg-uma'",
+    "python_full_version < '3.11' and sys_platform == 'win32' and extra == 'extra-6-ml-peg-grace' and extra != 'extra-6-ml-peg-mace' and extra != 'extra-6-ml-peg-mattersim' and extra != 'extra-6-ml-peg-uma'",
+    "(python_full_version < '3.11' and platform_machine != 'aarch64' and sys_platform == 'linux' and extra == 'extra-6-ml-peg-grace' and extra != 'extra-6-ml-peg-mace' and extra != 'extra-6-ml-peg-mattersim' and extra != 'extra-6-ml-peg-uma') or (python_full_version < '3.11' and sys_platform != 'linux' and sys_platform != 'win32' and extra == 'extra-6-ml-peg-grace' and extra != 'extra-6-ml-peg-mace' and extra != 'extra-6-ml-peg-mattersim' and extra != 'extra-6-ml-peg-uma')",
+    "python_full_version < '3.11' and platform_machine == 'aarch64' and sys_platform == 'linux' and extra != 'extra-6-ml-peg-grace' and extra != 'extra-6-ml-peg-mace' and extra == 'extra-6-ml-peg-mattersim' and extra != 'extra-6-ml-peg-uma'",
+    "python_full_version < '3.11' and sys_platform == 'win32' and extra != 'extra-6-ml-peg-grace' and extra != 'extra-6-ml-peg-mace' and extra == 'extra-6-ml-peg-mattersim' and extra != 'extra-6-ml-peg-uma'",
+    "python_full_version < '3.11' and platform_machine != 'aarch64' and sys_platform == 'linux' and extra != 'extra-6-ml-peg-grace' and extra != 'extra-6-ml-peg-mace' and extra == 'extra-6-ml-peg-mattersim' and extra != 'extra-6-ml-peg-uma'",
+    "python_full_version < '3.11' and sys_platform != 'linux' and sys_platform != 'win32' and extra != 'extra-6-ml-peg-grace' and extra != 'extra-6-ml-peg-mace' and extra == 'extra-6-ml-peg-mattersim' and extra != 'extra-6-ml-peg-uma'",
+    "python_full_version < '3.11' and platform_machine == 'aarch64' and sys_platform == 'linux' and extra != 'extra-6-ml-peg-grace' and extra != 'extra-6-ml-peg-mace' and extra != 'extra-6-ml-peg-mattersim' and extra != 'extra-6-ml-peg-uma'",
+    "python_full_version < '3.11' and sys_platform == 'win32' and extra != 'extra-6-ml-peg-grace' and extra != 'extra-6-ml-peg-mace' and extra != 'extra-6-ml-peg-mattersim' and extra != 'extra-6-ml-peg-uma'",
+    "(python_full_version < '3.11' and platform_machine != 'aarch64' and sys_platform == 'linux' and extra != 'extra-6-ml-peg-grace' and extra != 'extra-6-ml-peg-mace' and extra != 'extra-6-ml-peg-mattersim' and extra != 'extra-6-ml-peg-uma') or (python_full_version < '3.11' and sys_platform != 'linux' and sys_platform != 'win32' and extra != 'extra-6-ml-peg-grace' and extra != 'extra-6-ml-peg-mace' and extra != 'extra-6-ml-peg-mattersim' and extra != 'extra-6-ml-peg-uma')",
 ]
 dependencies = [
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-    { name = "pydantic", marker = "python_full_version < '3.11'" },
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-    { name = "pymatgen", marker = "python_full_version < '3.11'" },
-    { name = "pymongo", marker = "python_full_version < '3.11'" },
-    { name = "pyyaml", marker = "python_full_version < '3.11'" },
+    { name = "click", marker = "python_full_version < '3.11' or (extra == 'extra-6-ml-peg-grace' and extra == 'extra-6-ml-peg-mattersim') or (extra == 'extra-6-ml-peg-grace' and extra == 'extra-6-ml-peg-uma') or (extra == 'extra-6-ml-peg-mace' and extra == 'extra-6-ml-peg-mattersim') or (extra == 'extra-6-ml-peg-mace' and extra == 'extra-6-ml-peg-uma')" },
+    { name = "custodian", marker = "python_full_version < '3.11' or (extra == 'extra-6-ml-peg-grace' and extra == 'extra-6-ml-peg-mattersim') or (extra == 'extra-6-ml-peg-grace' and extra == 'extra-6-ml-peg-uma') or (extra == 'extra-6-ml-peg-mace' and extra == 'extra-6-ml-peg-mattersim') or (extra == 'extra-6-ml-peg-mace' and extra == 'extra-6-ml-peg-uma')" },
+    { name = "emmet-core", version = "0.85.1", source = { registry = "https://pypi.org/simple" }, marker = "python_full_version < '3.11' or (extra == 'extra-6-ml-peg-grace' and extra == 'extra-6-ml-peg-mattersim') or (extra == 'extra-6-ml-peg-grace' and extra == 'extra-6-ml-peg-uma') or (extra == 'extra-6-ml-peg-mace' and extra == 'extra-6-ml-peg-mattersim') or (extra == 'extra-6-ml-peg-mace' and extra == 'extra-6-ml-peg-uma')" },
+    { name = "jobflow", marker = "python_full_version < '3.11' or (extra == 'extra-6-ml-peg-grace' and extra == 'extra-6-ml-peg-mattersim') or (extra == 'extra-6-ml-peg-grace' and extra == 'extra-6-ml-peg-uma') or (extra == 'extra-6-ml-peg-mace' and extra == 'extra-6-ml-peg-mattersim') or (extra == 'extra-6-ml-peg-mace' and extra == 'extra-6-ml-peg-uma')" },
+    { name = "monty", marker = "python_full_version < '3.11' or (extra == 'extra-6-ml-peg-grace' and extra == 'extra-6-ml-peg-mattersim') or (extra == 'extra-6-ml-peg-grace' and extra == 'extra-6-ml-peg-uma') or (extra == 'extra-6-ml-peg-mace' and extra == 'extra-6-ml-peg-mattersim') or (extra == 'extra-6-ml-peg-mace' and extra == 'extra-6-ml-peg-uma')" },
+    { name = "numpy", version = "1.26.4", source = { registry = "https://pypi.org/simple" }, marker = "(python_full_version < '3.11' and extra == 'extra-6-ml-peg-grace') or (extra == 'extra-6-ml-peg-grace' and extra == 'extra-6-ml-peg-mattersim') or (extra == 'extra-6-ml-peg-grace' and extra == 'extra-6-ml-peg-uma') or (extra == 'extra-6-ml-peg-mace' and extra == 'extra-6-ml-peg-mattersim') or (extra == 'extra-6-ml-peg-mace' and extra == 'extra-6-ml-peg-uma')" },
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+    { name = "pydantic", marker = "python_full_version < '3.11' or (extra == 'extra-6-ml-peg-grace' and extra == 'extra-6-ml-peg-mattersim') or (extra == 'extra-6-ml-peg-grace' and extra == 'extra-6-ml-peg-uma') or (extra == 'extra-6-ml-peg-mace' and extra == 'extra-6-ml-peg-mattersim') or (extra == 'extra-6-ml-peg-mace' and extra == 'extra-6-ml-peg-uma')" },
+    { name = "pydantic-settings", marker = "python_full_version < '3.11' or (extra == 'extra-6-ml-peg-grace' and extra == 'extra-6-ml-peg-mattersim') or (extra == 'extra-6-ml-peg-grace' and extra == 'extra-6-ml-peg-uma') or (extra == 'extra-6-ml-peg-mace' and extra == 'extra-6-ml-peg-mattersim') or (extra == 'extra-6-ml-peg-mace' and extra == 'extra-6-ml-peg-uma')" },
+    { name = "pymatgen", marker = "python_full_version < '3.11' or (extra == 'extra-6-ml-peg-grace' and extra == 'extra-6-ml-peg-mattersim') or (extra == 'extra-6-ml-peg-grace' and extra == 'extra-6-ml-peg-uma') or (extra == 'extra-6-ml-peg-mace' and extra == 'extra-6-ml-peg-mattersim') or (extra == 'extra-6-ml-peg-mace' and extra == 'extra-6-ml-peg-uma')" },
+    { name = "pymongo", marker = "python_full_version < '3.11' or (extra == 'extra-6-ml-peg-grace' and extra == 'extra-6-ml-peg-mattersim') or (extra == 'extra-6-ml-peg-grace' and extra == 'extra-6-ml-peg-uma') or (extra == 'extra-6-ml-peg-mace' and extra == 'extra-6-ml-peg-mattersim') or (extra == 'extra-6-ml-peg-mace' and extra == 'extra-6-ml-peg-uma')" },
+    { name = "pyyaml", marker = "python_full_version < '3.11' or (extra == 'extra-6-ml-peg-grace' and extra == 'extra-6-ml-peg-mattersim') or (extra == 'extra-6-ml-peg-grace' and extra == 'extra-6-ml-peg-uma') or (extra == 'extra-6-ml-peg-mace' and extra == 'extra-6-ml-peg-mattersim') or (extra == 'extra-6-ml-peg-mace' and extra == 'extra-6-ml-peg-uma')" },
 ]
 sdist = { url = "https://files.pythonhosted.org/packages/36/a6/0e972ce70e0f17471c527f0645038dbc579f0026f4da549079de2d3f7c66/atomate2-0.0.21.tar.gz", hash = "sha256:3f94e85460cb5a08fe3f49507a98d0a97343ff665fce6c1bd82381afbdf7d313", size = 367588, upload-time = "2025-06-05T16:42:32.296Z" }
 wheels = [
@@ -600,35 +621,116 @@ name = "atomate2"
 version = "0.0.23"
 source = { registry = "https://pypi.org/simple" }
 resolution-markers = [
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-    "python_full_version == '3.13.*' and platform_machine == 'aarch64' and sys_platform == 'linux'",
-    "python_full_version == '3.12.*' and platform_machine == 'aarch64' and sys_platform == 'linux'",
-    "python_full_version == '3.11.*' and platform_machine == 'aarch64' and sys_platform == 'linux'",
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-    "python_full_version == '3.11.*' and sys_platform != 'linux' and sys_platform != 'win32'",
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+    "(python_full_version >= '3.14' and platform_machine != 'aarch64' and sys_platform == 'linux' and extra == 'extra-6-ml-peg-grace' and extra == 'extra-6-ml-peg-mace' and extra != 'extra-6-ml-peg-mattersim' and extra != 'extra-6-ml-peg-uma') or (python_full_version >= '3.14' and sys_platform != 'linux' and sys_platform != 'win32' and extra == 'extra-6-ml-peg-grace' and extra == 'extra-6-ml-peg-mace' and extra != 'extra-6-ml-peg-mattersim' and extra != 'extra-6-ml-peg-uma')",
+    "(python_full_version == '3.13.*' and platform_machine != 'aarch64' and sys_platform == 'linux' and extra == 'extra-6-ml-peg-grace' and extra == 'extra-6-ml-peg-mace' and extra != 'extra-6-ml-peg-mattersim' and extra != 'extra-6-ml-peg-uma') or (python_full_version == '3.13.*' and sys_platform != 'linux' and sys_platform != 'win32' and extra == 'extra-6-ml-peg-grace' and extra == 'extra-6-ml-peg-mace' and extra != 'extra-6-ml-peg-mattersim' and extra != 'extra-6-ml-peg-uma')",
+    "(python_full_version == '3.12.*' and platform_machine != 'aarch64' and sys_platform == 'linux' and extra == 'extra-6-ml-peg-grace' and extra == 'extra-6-ml-peg-mace' and extra != 'extra-6-ml-peg-mattersim' and extra != 'extra-6-ml-peg-uma') or (python_full_version == '3.12.*' and sys_platform != 'linux' and sys_platform != 'win32' and extra == 'extra-6-ml-peg-grace' and extra == 'extra-6-ml-peg-mace' and extra != 'extra-6-ml-peg-mattersim' and extra != 'extra-6-ml-peg-uma')",
+    "(python_full_version == '3.11.*' and platform_machine != 'aarch64' and sys_platform == 'linux' and extra == 'extra-6-ml-peg-grace' and extra == 'extra-6-ml-peg-mace' and extra != 'extra-6-ml-peg-mattersim' and extra != 'extra-6-ml-peg-uma') or (python_full_version == '3.11.*' and sys_platform != 'linux' and sys_platform != 'win32' and extra == 'extra-6-ml-peg-grace' and extra == 'extra-6-ml-peg-mace' and extra != 'extra-6-ml-peg-mattersim' and extra != 'extra-6-ml-peg-uma')",
+    "python_full_version >= '3.14' and platform_machine == 'aarch64' and sys_platform == 'linux' and extra != 'extra-6-ml-peg-grace' and extra == 'extra-6-ml-peg-mace' and extra != 'extra-6-ml-peg-mattersim' and extra != 'extra-6-ml-peg-uma'",
+    "python_full_version == '3.13.*' and platform_machine == 'aarch64' and sys_platform == 'linux' and extra != 'extra-6-ml-peg-grace' and extra == 'extra-6-ml-peg-mace' and extra != 'extra-6-ml-peg-mattersim' and extra != 'extra-6-ml-peg-uma'",
+    "python_full_version == '3.12.*' and platform_machine == 'aarch64' and sys_platform == 'linux' and extra != 'extra-6-ml-peg-grace' and extra == 'extra-6-ml-peg-mace' and extra != 'extra-6-ml-peg-mattersim' and extra != 'extra-6-ml-peg-uma'",
+    "python_full_version == '3.11.*' and platform_machine == 'aarch64' and sys_platform == 'linux' and extra != 'extra-6-ml-peg-grace' and extra == 'extra-6-ml-peg-mace' and extra != 'extra-6-ml-peg-mattersim' and extra != 'extra-6-ml-peg-uma'",
+    "python_full_version >= '3.14' and sys_platform == 'win32' and extra != 'extra-6-ml-peg-grace' and extra == 'extra-6-ml-peg-mace' and extra != 'extra-6-ml-peg-mattersim' and extra != 'extra-6-ml-peg-uma'",
+    "python_full_version == '3.13.*' and sys_platform == 'win32' and extra != 'extra-6-ml-peg-grace' and extra == 'extra-6-ml-peg-mace' and extra != 'extra-6-ml-peg-mattersim' and extra != 'extra-6-ml-peg-uma'",
+    "python_full_version == '3.12.*' and sys_platform == 'win32' and extra != 'extra-6-ml-peg-grace' and extra == 'extra-6-ml-peg-mace' and extra != 'extra-6-ml-peg-mattersim' and extra != 'extra-6-ml-peg-uma'",
+    "python_full_version == '3.11.*' and sys_platform == 'win32' and extra != 'extra-6-ml-peg-grace' and extra == 'extra-6-ml-peg-mace' and extra != 'extra-6-ml-peg-mattersim' and extra != 'extra-6-ml-peg-uma'",
+    "(python_full_version >= '3.14' and platform_machine != 'aarch64' and sys_platform == 'linux' and extra != 'extra-6-ml-peg-grace' and extra == 'extra-6-ml-peg-mace' and extra != 'extra-6-ml-peg-mattersim' and extra != 'extra-6-ml-peg-uma') or (python_full_version >= '3.14' and sys_platform != 'linux' and sys_platform != 'win32' and extra != 'extra-6-ml-peg-grace' and extra == 'extra-6-ml-peg-mace' and extra != 'extra-6-ml-peg-mattersim' and extra != 'extra-6-ml-peg-uma')",
+    "(python_full_version == '3.13.*' and platform_machine != 'aarch64' and sys_platform == 'linux' and extra != 'extra-6-ml-peg-grace' and extra == 'extra-6-ml-peg-mace' and extra != 'extra-6-ml-peg-mattersim' and extra != 'extra-6-ml-peg-uma') or (python_full_version == '3.13.*' and sys_platform != 'linux' and sys_platform != 'win32' and extra != 'extra-6-ml-peg-grace' and extra == 'extra-6-ml-peg-mace' and extra != 'extra-6-ml-peg-mattersim' and extra != 'extra-6-ml-peg-uma')",
+    "(python_full_version == '3.12.*' and platform_machine != 'aarch64' and sys_platform == 'linux' and extra != 'extra-6-ml-peg-grace' and extra == 'extra-6-ml-peg-mace' and extra != 'extra-6-ml-peg-mattersim' and extra != 'extra-6-ml-peg-uma') or (python_full_version == '3.12.*' and sys_platform != 'linux' and sys_platform != 'win32' and extra != 'extra-6-ml-peg-grace' and extra == 'extra-6-ml-peg-mace' and extra != 'extra-6-ml-peg-mattersim' and extra != 'extra-6-ml-peg-uma')",
+    "(python_full_version == '3.11.*' and platform_machine != 'aarch64' and sys_platform == 'linux' and extra != 'extra-6-ml-peg-grace' and extra == 'extra-6-ml-peg-mace' and extra != 'extra-6-ml-peg-mattersim' and extra != 'extra-6-ml-peg-uma') or (python_full_version == '3.11.*' and sys_platform != 'linux' and sys_platform != 'win32' and extra != 'extra-6-ml-peg-grace' and extra == 'extra-6-ml-peg-mace' and extra != 'extra-6-ml-peg-mattersim' and extra != 'extra-6-ml-peg-uma')",
+    "python_full_version >= '3.14' and platform_machine == 'aarch64' and sys_platform == 'linux' and extra == 'extra-6-ml-peg-grace' and extra != 'extra-6-ml-peg-mace' and extra != 'extra-6-ml-peg-mattersim' and extra != 'extra-6-ml-peg-uma'",
+    "python_full_version == '3.13.*' and platform_machine == 'aarch64' and sys_platform == 'linux' and extra == 'extra-6-ml-peg-grace' and extra != 'extra-6-ml-peg-mace' and extra != 'extra-6-ml-peg-mattersim' and extra != 'extra-6-ml-peg-uma'",
+    "python_full_version == '3.12.*' and platform_machine == 'aarch64' and sys_platform == 'linux' and extra == 'extra-6-ml-peg-grace' and extra != 'extra-6-ml-peg-mace' and extra != 'extra-6-ml-peg-mattersim' and extra != 'extra-6-ml-peg-uma'",
+    "python_full_version == '3.11.*' and platform_machine == 'aarch64' and sys_platform == 'linux' and extra == 'extra-6-ml-peg-grace' and extra != 'extra-6-ml-peg-mace' and extra != 'extra-6-ml-peg-mattersim' and extra != 'extra-6-ml-peg-uma'",
+    "python_full_version >= '3.14' and sys_platform == 'win32' and extra == 'extra-6-ml-peg-grace' and extra != 'extra-6-ml-peg-mace' and extra != 'extra-6-ml-peg-mattersim' and extra != 'extra-6-ml-peg-uma'",
+    "python_full_version == '3.13.*' and sys_platform == 'win32' and extra == 'extra-6-ml-peg-grace' and extra != 'extra-6-ml-peg-mace' and extra != 'extra-6-ml-peg-mattersim' and extra != 'extra-6-ml-peg-uma'",
+    "python_full_version == '3.12.*' and sys_platform == 'win32' and extra == 'extra-6-ml-peg-grace' and extra != 'extra-6-ml-peg-mace' and extra != 'extra-6-ml-peg-mattersim' and extra != 'extra-6-ml-peg-uma'",
+    "python_full_version == '3.11.*' and sys_platform == 'win32' and extra == 'extra-6-ml-peg-grace' and extra != 'extra-6-ml-peg-mace' and extra != 'extra-6-ml-peg-mattersim' and extra != 'extra-6-ml-peg-uma'",
+    "(python_full_version >= '3.14' and platform_machine != 'aarch64' and sys_platform == 'linux' and extra == 'extra-6-ml-peg-grace' and extra != 'extra-6-ml-peg-mace' and extra != 'extra-6-ml-peg-mattersim' and extra != 'extra-6-ml-peg-uma') or (python_full_version >= '3.14' and sys_platform != 'linux' and sys_platform != 'win32' and extra == 'extra-6-ml-peg-grace' and extra != 'extra-6-ml-peg-mace' and extra != 'extra-6-ml-peg-mattersim' and extra != 'extra-6-ml-peg-uma')",
+    "(python_full_version == '3.13.*' and platform_machine != 'aarch64' and sys_platform == 'linux' and extra == 'extra-6-ml-peg-grace' and extra != 'extra-6-ml-peg-mace' and extra != 'extra-6-ml-peg-mattersim' and extra != 'extra-6-ml-peg-uma') or (python_full_version == '3.13.*' and sys_platform != 'linux' and sys_platform != 'win32' and extra == 'extra-6-ml-peg-grace' and extra != 'extra-6-ml-peg-mace' and extra != 'extra-6-ml-peg-mattersim' and extra != 'extra-6-ml-peg-uma')",
+    "(python_full_version == '3.12.*' and platform_machine != 'aarch64' and sys_platform == 'linux' and extra == 'extra-6-ml-peg-grace' and extra != 'extra-6-ml-peg-mace' and extra != 'extra-6-ml-peg-mattersim' and extra != 'extra-6-ml-peg-uma') or (python_full_version == '3.12.*' and sys_platform != 'linux' and sys_platform != 'win32' and extra == 'extra-6-ml-peg-grace' and extra != 'extra-6-ml-peg-mace' and extra != 'extra-6-ml-peg-mattersim' and extra != 'extra-6-ml-peg-uma')",
+    "(python_full_version == '3.11.*' and platform_machine != 'aarch64' and sys_platform == 'linux' and extra == 'extra-6-ml-peg-grace' and extra != 'extra-6-ml-peg-mace' and extra != 'extra-6-ml-peg-mattersim' and extra != 'extra-6-ml-peg-uma') or (python_full_version == '3.11.*' and sys_platform != 'linux' and sys_platform != 'win32' and extra == 'extra-6-ml-peg-grace' and extra != 'extra-6-ml-peg-mace' and extra != 'extra-6-ml-peg-mattersim' and extra != 'extra-6-ml-peg-uma')",
+    "python_full_version >= '3.14' and platform_machine == 'aarch64' and sys_platform == 'linux' and extra != 'extra-6-ml-peg-grace' and extra != 'extra-6-ml-peg-mace' and extra == 'extra-6-ml-peg-mattersim' and extra != 'extra-6-ml-peg-uma'",
+    "python_full_version == '3.13.*' and platform_machine == 'aarch64' and sys_platform == 'linux' and extra != 'extra-6-ml-peg-grace' and extra != 'extra-6-ml-peg-mace' and extra == 'extra-6-ml-peg-mattersim' and extra != 'extra-6-ml-peg-uma'",
+    "python_full_version == '3.12.*' and platform_machine == 'aarch64' and sys_platform == 'linux' and extra != 'extra-6-ml-peg-grace' and extra != 'extra-6-ml-peg-mace' and extra == 'extra-6-ml-peg-mattersim' and extra != 'extra-6-ml-peg-uma'",
+    "python_full_version == '3.11.*' and platform_machine == 'aarch64' and sys_platform == 'linux' and extra != 'extra-6-ml-peg-grace' and extra != 'extra-6-ml-peg-mace' and extra == 'extra-6-ml-peg-mattersim' and extra != 'extra-6-ml-peg-uma'",
+    "python_full_version >= '3.14' and sys_platform == 'win32' and extra != 'extra-6-ml-peg-grace' and extra != 'extra-6-ml-peg-mace' and extra == 'extra-6-ml-peg-mattersim' and extra != 'extra-6-ml-peg-uma'",
+    "python_full_version == '3.13.*' and sys_platform == 'win32' and extra != 'extra-6-ml-peg-grace' and extra != 'extra-6-ml-peg-mace' and extra == 'extra-6-ml-peg-mattersim' and extra != 'extra-6-ml-peg-uma'",
+    "python_full_version == '3.12.*' and sys_platform == 'win32' and extra != 'extra-6-ml-peg-grace' and extra != 'extra-6-ml-peg-mace' and extra == 'extra-6-ml-peg-mattersim' and extra != 'extra-6-ml-peg-uma'",
+    "python_full_version == '3.11.*' and sys_platform == 'win32' and extra != 'extra-6-ml-peg-grace' and extra != 'extra-6-ml-peg-mace' and extra == 'extra-6-ml-peg-mattersim' and extra != 'extra-6-ml-peg-uma'",
+    "python_full_version >= '3.14' and platform_machine != 'aarch64' and sys_platform == 'linux' and extra != 'extra-6-ml-peg-grace' and extra != 'extra-6-ml-peg-mace' and extra == 'extra-6-ml-peg-mattersim' and extra != 'extra-6-ml-peg-uma'",
+    "python_full_version == '3.13.*' and platform_machine != 'aarch64' and sys_platform == 'linux' and extra != 'extra-6-ml-peg-grace' and extra != 'extra-6-ml-peg-mace' and extra == 'extra-6-ml-peg-mattersim' and extra != 'extra-6-ml-peg-uma'",
+    "python_full_version >= '3.14' and sys_platform != 'linux' and sys_platform != 'win32' and extra != 'extra-6-ml-peg-grace' and extra != 'extra-6-ml-peg-mace' and extra == 'extra-6-ml-peg-mattersim' and extra != 'extra-6-ml-peg-uma'",
+    "python_full_version == '3.13.*' and sys_platform != 'linux' and sys_platform != 'win32' and extra != 'extra-6-ml-peg-grace' and extra != 'extra-6-ml-peg-mace' and extra == 'extra-6-ml-peg-mattersim' and extra != 'extra-6-ml-peg-uma'",
+    "python_full_version == '3.12.*' and platform_machine != 'aarch64' and sys_platform == 'linux' and extra != 'extra-6-ml-peg-grace' and extra != 'extra-6-ml-peg-mace' and extra == 'extra-6-ml-peg-mattersim' and extra != 'extra-6-ml-peg-uma'",
+    "python_full_version == '3.12.*' and sys_platform != 'linux' and sys_platform != 'win32' and extra != 'extra-6-ml-peg-grace' and extra != 'extra-6-ml-peg-mace' and extra == 'extra-6-ml-peg-mattersim' and extra != 'extra-6-ml-peg-uma'",
+    "python_full_version == '3.11.*' and platform_machine != 'aarch64' and sys_platform == 'linux' and extra != 'extra-6-ml-peg-grace' and extra != 'extra-6-ml-peg-mace' and extra == 'extra-6-ml-peg-mattersim' and extra != 'extra-6-ml-peg-uma'",
+    "python_full_version == '3.11.*' and sys_platform != 'linux' and sys_platform != 'win32' and extra != 'extra-6-ml-peg-grace' and extra != 'extra-6-ml-peg-mace' and extra == 'extra-6-ml-peg-mattersim' and extra != 'extra-6-ml-peg-uma'",
+    "python_full_version >= '3.14' and platform_machine == 'aarch64' and sys_platform == 'linux' and extra != 'extra-6-ml-peg-grace' and extra != 'extra-6-ml-peg-mace' and extra != 'extra-6-ml-peg-mattersim' and extra != 'extra-6-ml-peg-uma'",
+    "python_full_version == '3.13.*' and platform_machine == 'aarch64' and sys_platform == 'linux' and extra != 'extra-6-ml-peg-grace' and extra != 'extra-6-ml-peg-mace' and extra != 'extra-6-ml-peg-mattersim' and extra != 'extra-6-ml-peg-uma'",
+    "python_full_version == '3.12.*' and platform_machine == 'aarch64' and sys_platform == 'linux' and extra != 'extra-6-ml-peg-grace' and extra != 'extra-6-ml-peg-mace' and extra != 'extra-6-ml-peg-mattersim' and extra != 'extra-6-ml-peg-uma'",
+    "python_full_version == '3.11.*' and platform_machine == 'aarch64' and sys_platform == 'linux' and extra != 'extra-6-ml-peg-grace' and extra != 'extra-6-ml-peg-mace' and extra != 'extra-6-ml-peg-mattersim' and extra != 'extra-6-ml-peg-uma'",
+    "python_full_version >= '3.14' and sys_platform == 'win32' and extra != 'extra-6-ml-peg-grace' and extra != 'extra-6-ml-peg-mace' and extra != 'extra-6-ml-peg-mattersim' and extra != 'extra-6-ml-peg-uma'",
+    "python_full_version == '3.13.*' and sys_platform == 'win32' and extra != 'extra-6-ml-peg-grace' and extra != 'extra-6-ml-peg-mace' and extra != 'extra-6-ml-peg-mattersim' and extra != 'extra-6-ml-peg-uma'",
+    "python_full_version == '3.12.*' and sys_platform == 'win32' and extra != 'extra-6-ml-peg-grace' and extra != 'extra-6-ml-peg-mace' and extra != 'extra-6-ml-peg-mattersim' and extra != 'extra-6-ml-peg-uma'",
+    "python_full_version == '3.11.*' and sys_platform == 'win32' and extra != 'extra-6-ml-peg-grace' and extra != 'extra-6-ml-peg-mace' and extra != 'extra-6-ml-peg-mattersim' and extra != 'extra-6-ml-peg-uma'",
+    "(python_full_version >= '3.14' and platform_machine != 'aarch64' and sys_platform == 'linux' and extra != 'extra-6-ml-peg-grace' and extra != 'extra-6-ml-peg-mace' and extra != 'extra-6-ml-peg-mattersim' and extra != 'extra-6-ml-peg-uma') or (python_full_version >= '3.14' and sys_platform != 'linux' and sys_platform != 'win32' and extra != 'extra-6-ml-peg-grace' and extra != 'extra-6-ml-peg-mace' and extra != 'extra-6-ml-peg-mattersim' and extra != 'extra-6-ml-peg-uma')",
+    "(python_full_version == '3.13.*' and platform_machine != 'aarch64' and sys_platform == 'linux' and extra != 'extra-6-ml-peg-grace' and extra != 'extra-6-ml-peg-mace' and extra != 'extra-6-ml-peg-mattersim' and extra != 'extra-6-ml-peg-uma') or (python_full_version == '3.13.*' and sys_platform != 'linux' and sys_platform != 'win32' and extra != 'extra-6-ml-peg-grace' and extra != 'extra-6-ml-peg-mace' and extra != 'extra-6-ml-peg-mattersim' and extra != 'extra-6-ml-peg-uma')",
+    "(python_full_version == '3.12.*' and platform_machine != 'aarch64' and sys_platform == 'linux' and extra != 'extra-6-ml-peg-grace' and extra != 'extra-6-ml-peg-mace' and extra != 'extra-6-ml-peg-mattersim' and extra != 'extra-6-ml-peg-uma') or (python_full_version == '3.12.*' and sys_platform != 'linux' and sys_platform != 'win32' and extra != 'extra-6-ml-peg-grace' and extra != 'extra-6-ml-peg-mace' and extra != 'extra-6-ml-peg-mattersim' and extra != 'extra-6-ml-peg-uma')",
+    "(python_full_version == '3.11.*' and platform_machine != 'aarch64' and sys_platform == 'linux' and extra != 'extra-6-ml-peg-grace' and extra != 'extra-6-ml-peg-mace' and extra != 'extra-6-ml-peg-mattersim' and extra != 'extra-6-ml-peg-uma') or (python_full_version == '3.11.*' and sys_platform != 'linux' and sys_platform != 'win32' and extra != 'extra-6-ml-peg-grace' and extra != 'extra-6-ml-peg-mace' and extra != 'extra-6-ml-peg-mattersim' and extra != 'extra-6-ml-peg-uma')",
 ]
 dependencies = [
-    { name = "click", marker = "python_full_version >= '3.11'" },
-    { name = "custodian", marker = "python_full_version >= '3.11'" },
-    { name = "emmet-core", version = "0.86.2", source = { registry = "https://pypi.org/simple" }, marker = "python_full_version >= '3.11'" },
-    { name = "jobflow", marker = "python_full_version >= '3.11'" },
-    { name = "monty", marker = "python_full_version >= '3.11'" },
-    { name = "numpy", version = "2.2.6", source = { registry = "https://pypi.org/simple" }, marker = "python_full_version >= '3.11'" },
-    { name = "pydantic", marker = "python_full_version >= '3.11'" },
-    { name = "pydantic-settings", marker = "python_full_version >= '3.11'" },
-    { name = "pymatgen", marker = "python_full_version >= '3.11'" },
-    { name = "pymongo", marker = "python_full_version >= '3.11'" },
-    { name = "pyyaml", marker = "python_full_version >= '3.11'" },
+    { name = "click", marker = "python_full_version >= '3.11' or (extra == 'extra-6-ml-peg-grace' and extra == 'extra-6-ml-peg-mattersim') or (extra == 'extra-6-ml-peg-grace' and extra == 'extra-6-ml-peg-uma') or (extra == 'extra-6-ml-peg-mace' and extra == 'extra-6-ml-peg-mattersim') or (extra == 'extra-6-ml-peg-mace' and extra == 'extra-6-ml-peg-uma')" },
+    { name = "custodian", marker = "python_full_version >= '3.11' or (extra == 'extra-6-ml-peg-grace' and extra == 'extra-6-ml-peg-mattersim') or (extra == 'extra-6-ml-peg-grace' and extra == 'extra-6-ml-peg-uma') or (extra == 'extra-6-ml-peg-mace' and extra == 'extra-6-ml-peg-mattersim') or (extra == 'extra-6-ml-peg-mace' and extra == 'extra-6-ml-peg-uma')" },
+    { name = "emmet-core", version = "0.86.2", source = { registry = "https://pypi.org/simple" }, marker = "python_full_version >= '3.11' or (extra == 'extra-6-ml-peg-grace' and extra == 'extra-6-ml-peg-mattersim') or (extra == 'extra-6-ml-peg-grace' and extra == 'extra-6-ml-peg-uma') or (extra == 'extra-6-ml-peg-mace' and extra == 'extra-6-ml-peg-mattersim') or (extra == 'extra-6-ml-peg-mace' and extra == 'extra-6-ml-peg-uma')" },
+    { name = "jobflow", marker = "python_full_version >= '3.11' or (extra == 'extra-6-ml-peg-grace' and extra == 'extra-6-ml-peg-mattersim') or (extra == 'extra-6-ml-peg-grace' and extra == 'extra-6-ml-peg-uma') or (extra == 'extra-6-ml-peg-mace' and extra == 'extra-6-ml-peg-mattersim') or (extra == 'extra-6-ml-peg-mace' and extra == 'extra-6-ml-peg-uma')" },
+    { name = "monty", marker = "python_full_version >= '3.11' or (extra == 'extra-6-ml-peg-grace' and extra == 'extra-6-ml-peg-mattersim') or (extra == 'extra-6-ml-peg-grace' and extra == 'extra-6-ml-peg-uma') or (extra == 'extra-6-ml-peg-mace' and extra == 'extra-6-ml-peg-mattersim') or (extra == 'extra-6-ml-peg-mace' and extra == 'extra-6-ml-peg-uma')" },
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+    { name = "pyyaml", marker = "python_full_version >= '3.11' or (extra == 'extra-6-ml-peg-grace' and extra == 'extra-6-ml-peg-mattersim') or (extra == 'extra-6-ml-peg-grace' and extra == 'extra-6-ml-peg-uma') or (extra == 'extra-6-ml-peg-mace' and extra == 'extra-6-ml-peg-mattersim') or (extra == 'extra-6-ml-peg-mace' and extra == 'extra-6-ml-peg-uma')" },
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+]
+
 [[package]]
 name = "eventlet"
 version = "0.40.4"
@@ -4071,8 +4182,8 @@ source = { registry = "https://pypi.org/simple" }
 dependencies = [
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     { name = "monty" },
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+    { name = "networkx", version = "3.4.2", source = { registry = "https://pypi.org/simple" }, marker = "python_full_version < '3.11' or (extra == 'extra-6-ml-peg-grace' and extra == 'extra-6-ml-peg-mattersim') or (extra == 'extra-6-ml-peg-grace' and extra == 'extra-6-ml-peg-uma') or (extra == 'extra-6-ml-peg-mace' and extra == 'extra-6-ml-peg-mattersim') or (extra == 'extra-6-ml-peg-mace' and extra == 'extra-6-ml-peg-uma')" },
+    { name = "networkx", version = "3.6.1", source = { registry = "https://pypi.org/simple" }, marker = "python_full_version >= '3.11' or (extra == 'extra-6-ml-peg-grace' and extra == 'extra-6-ml-peg-mattersim') or (extra == 'extra-6-ml-peg-grace' and extra == 'extra-6-ml-peg-uma') or (extra == 'extra-6-ml-peg-mace' and extra == 'extra-6-ml-peg-mattersim') or (extra == 'extra-6-ml-peg-mace' and extra == 'extra-6-ml-peg-uma')" },
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     { name = "pydantic-settings" },
     { name = "pydash" },
@@ -4763,7 +4874,8 @@ dependencies = [
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     { name = "monty" },
     { name = "msgpack" },
-    { name = "numpy", version = "2.2.6", source = { registry = "https://pypi.org/simple" } },
+    { name = "numpy", version = "1.26.4", source = { registry = "https://pypi.org/simple" }, marker = "(python_full_version < '3.13' and extra == 'extra-6-ml-peg-grace') or (extra == 'extra-6-ml-peg-grace' and extra == 'extra-6-ml-peg-mattersim') or (extra == 'extra-6-ml-peg-grace' and extra == 'extra-6-ml-peg-uma') or (extra == 'extra-6-ml-peg-mace' and extra == 'extra-6-ml-peg-mattersim') or (extra == 'extra-6-ml-peg-mace' and extra == 'extra-6-ml-peg-uma')" },
+    { name = "numpy", version = "2.2.6", source = { registry = "https://pypi.org/simple" }, marker = "python_full_version >= '3.13' or extra != 'extra-6-ml-peg-grace' or (extra == 'extra-6-ml-peg-grace' and extra == 'extra-6-ml-peg-mattersim') or (extra == 'extra-6-ml-peg-grace' and extra == 'extra-6-ml-peg-uma')" },
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     { name = "pydantic" },
@@ -5998,6 +6110,7 @@ dependencies = [
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     { name = "mlipx" },
+    { name = "openpyxl" },
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@@ -6029,6 +6142,11 @@ orb = [
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 ]
+qha = [
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+    { name = "jobflow" },
+]
 uma = [
     { name = "fairchem-core" },
 ]
@@ -6065,12 +6183,14 @@ prod = [
 
 [package.metadata]
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     { name = "janus-core", specifier = ">=0.8.2,<1.0.0" },
+    { name = "jobflow", marker = "extra == 'qha'", specifier = ">=0.1.18" },
     { name = "kaleido", specifier = ">=1.0.0" },
     { name = "mace-torch", marker = "extra == 'mace'", specifier = "==0.3.14" },
     { name = "matcalc" },
@@ -6078,6 +6198,7 @@ requires-dist = [
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     { name = "mdanalysis" },
     { name = "mlipx", specifier = ">=0.1.5,<0.2" },
+    { name = "openpyxl" },
     { name = "orb-models", marker = "python_full_version < '3.13' and sys_platform != 'win32' and extra == 'orb'", specifier = "==0.5.5" },
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@@ -6086,7 +6207,7 @@ requires-dist = [
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 ]
-provides-extras = ["chgnet", "d3", "dpa3", "grace", "mace", "mattersim", "orb", "pet-mad", "uma"]
+provides-extras = ["chgnet", "d3", "dpa3", "grace", "mace", "mattersim", "orb", "pet-mad", "qha", "uma"]
 
 [package.metadata.requires-dev]
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+[[package]]
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+source = { registry = "https://pypi.org/simple" }
+dependencies = [
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+]
+
 [[package]]
 name = "opt-einsum"
 version = "3.4.0"
@@ -9170,7 +9303,7 @@ name = "pynacl"
 version = "1.6.2"
 source = { registry = "https://pypi.org/simple" }
 dependencies = [
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