diff --git a/docs/source/tutorials/python/adding_benchmark.ipynb b/docs/source/tutorials/python/adding_benchmark.ipynb
index 1aed7bbb6..b26c3b987 100644
--- a/docs/source/tutorials/python/adding_benchmark.ipynb
+++ b/docs/source/tutorials/python/adding_benchmark.ipynb
@@ -108,10 +108,18 @@
   },
   {
    "cell_type": "code",
-   "execution_count": null,
+   "execution_count": 1,
    "id": "38b6013d",
    "metadata": {},
-   "outputs": [],
+   "outputs": [
+    {
+     "name": "stdout",
+     "output_type": "stream",
+     "text": [
+      "/bin/bash: line 1: pre-commit: command not found\n"
+     ]
+    }
+   ],
    "source": [
     "! pre-commit install"
    ]
@@ -130,10 +138,25 @@
   },
   {
    "cell_type": "code",
-   "execution_count": null,
+   "execution_count": 2,
    "id": "5f033938",
    "metadata": {},
-   "outputs": [],
+   "outputs": [
+    {
+     "name": "stdout",
+     "output_type": "stream",
+     "text": [
+      "M\tdocs/source/tutorials/python/adding_benchmark.ipynb\n",
+      "M\tuv.lock\n",
+      "Already on 'main'\n",
+      "Your branch is up to date with 'origin/main'.\n",
+      "From https://github.com/Quantumplations/ml-peg-fork\n",
+      " * branch            main       -> FETCH_HEAD\n",
+      "Already up to date.\n",
+      "Switched to a new branch 'my_new_benchmark'\n"
+     ]
+    }
+   ],
    "source": [
     "! git checkout main\n",
     "! git pull origin main\n",
@@ -959,7 +982,7 @@
  ],
  "metadata": {
   "kernelspec": {
-   "display_name": "ml-peg (3.12.8)",
+   "display_name": "jax_linus",
    "language": "python",
    "name": "python3"
   },
@@ -973,7 +996,7 @@
    "name": "python",
    "nbconvert_exporter": "python",
    "pygments_lexer": "ipython3",
-   "version": "3.12.8"
+   "version": "3.10.12"
   }
  },
  "nbformat": 4,
diff --git a/ml_peg/analysis/molecular/rxn_barriers/analyse_rxn_barriers.py b/ml_peg/analysis/molecular/rxn_barriers/analyse_rxn_barriers.py
new file mode 100644
index 000000000..41d5296d5
--- /dev/null
+++ b/ml_peg/analysis/molecular/rxn_barriers/analyse_rxn_barriers.py
@@ -0,0 +1,219 @@
+"""Analyse CRBH20 Reaction Barriers benchmark."""
+
+from __future__ import annotations
+
+from pathlib import Path
+import re
+
+from ase import units
+from ase.io import read, write
+import pytest
+
+# ml_peg imports
+from ml_peg.analysis.utils.decorators import build_table, plot_parity
+from ml_peg.analysis.utils.utils import build_d3_name_map, 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
+
+# --- Configuration ---
+MODELS = get_model_names(current_models)
+D3_MODEL_NAMES = build_d3_name_map(MODELS)
+
+# Path to where the calc script outputted the data
+# Update this to match your actual folder structure
+CALC_PATH = CALCS_ROOT / "molecular" / "rxn_barriers" / "outputs"
+
+# Path where this analysis script will save data for the Streamlit App
+OUT_PATH = APP_ROOT / "data" / "reaction_barriers" / "CRBH20"
+
+# Load metrics configuration (thresholds for green/red coloring in tables)
+METRICS_CONFIG_PATH = Path(__file__).with_name("metrics.yml")
+# If the file doesn't exist, we provide defaults, but usually it should exist.
+try:
+    DEFAULT_THRESHOLDS, DEFAULT_TOOLTIPS, DEFAULT_WEIGHTS = load_metrics_config(METRICS_CONFIG_PATH)
+except FileNotFoundError:
+    # Fallback defaults if metrics.yml is missing
+    DEFAULT_THRESHOLDS = {"MAE": [1.0, 5.0]} # Green < 1.0, Red > 5.0
+    DEFAULT_TOOLTIPS = {"MAE": "Mean Absolute Error"}
+    DEFAULT_WEIGHTS = {}
+
+# --- Reference Data (Appendix B.5 of arXiv:2401.00096) ---
+# The paper compares MACE against these specific DFT (r2SCAN) values.
+# Original unit was eV. Converted here to kcal/mol (1 eV = 23.0605 kcal/mol)
+REF_BARRIERS_KCAL = {
+    1:  1.7194 * 23.0605,
+    2:  1.9241 * 23.0605,
+    3:  1.7499 * 23.0605,
+    4:  1.8238 * 23.0605,
+    5:  1.7237 * 23.0605,
+    6:  1.5653 * 23.0605,
+    7:  1.0911 * 23.0605,
+    8:  1.8983 * 23.0605,
+    9:  1.5477 * 23.0605,
+    10: 1.7115 * 23.0605,
+    11: 1.7379 * 23.0605,
+    12: 2.0361 * 23.0605,
+    13: 1.8739 * 23.0605,
+    14: 1.9760 * 23.0605,
+    15: 1.8865 * 23.0605,
+    16: 1.5741 * 23.0605,
+    17: 1.2587 * 23.0605,
+    18: 1.7497 * 23.0605,
+    19: 1.6989 * 23.0605,
+    20: 1.7654 * 23.0605
+}
+def get_reaction_ids() -> list[str]:
+    """
+    Get list of Reaction IDs for plotting hover data.
+    We just use 1..20, sorted.
+    """
+    return [str(i) for i in range(1, 21)]
+
+def numeric_sort_key(filepath: Path):
+    """Sort helper to ensure files 1, 2, ... 10 come in numerical order, not alpha."""
+    # Extract the number from 'crbh20_12.xyz'
+    match = re.search(r'crbh20_(\d+).xyz', filepath.name)
+    if match:
+        return int(match.group(1))
+    return 0
+
+@pytest.fixture
+@plot_parity(
+    filename=OUT_PATH / "figure_reaction_barriers.json",
+    title="CRBH20 Reaction Barriers",
+    x_label="Predicted Barrier (kcal/mol)",
+    y_label="Reference Barrier (kcal/mol)",
+    hoverdata={
+        "Reaction ID": get_reaction_ids(),
+    },
+)
+def reaction_barriers() -> dict[str, list]:
+    """
+    Get barriers for all CRBH20 systems.
+
+    Returns
+    -------
+    dict[str, list]
+        Dictionary of reference and predicted barriers in kcal/mol.
+        Format: {'ref': [10.53, ...], 'mace-mp-0b3': [10.2, ...]}
+    """
+    # --- DEBUGGING START ---
+    print(f"\nDEBUG: CALC_PATH is set to: {CALC_PATH.resolve()}")
+    print(f"DEBUG: OUT_PATH is set to:  {OUT_PATH.resolve()}")
+    # --- DEBUGGING END ---
+    results = {"ref": []} | {mlip: [] for mlip in MODELS}
+    ref_stored = False
+    
+    # We iterate 1..20 to ensure the lists are perfectly aligned
+    rxn_ids = range(1, 21)
+
+    for model_name in MODELS:
+        model_dir = CALC_PATH / model_name
+
+        # --- DEBUGGING START ---
+        print(f"Checking for model: {model_name:<20}", end="")
+        if not model_dir.exists():
+            print(f"[MISSING] -> Skipped {model_dir}")
+            continue
+        print(f"[FOUND]")
+        # --- DEBUGGING END ---
+        if not model_dir.exists():
+            continue
+
+        # Temporary list to ensure we collect this model's data in 1..20 order
+        model_barriers = []
+
+        for rxn_id in rxn_ids:
+            # Construct expected filename
+            xyz_file = model_dir / f"crbh20_{rxn_id}.xyz"
+
+            if not xyz_file.exists():
+                # Handle missing data (e.g., if calc failed)
+                # For parity plots, lists must be equal length. 
+                # We append None or NaN, though ml-peg might prefer dropping the point.
+                # Here we assume completeness or append 0.0 with a warning.
+                model_barriers.append(None) 
+                if not ref_stored: results["ref"].append(REF_BARRIERS_KCAL[rxn_id])
+                continue
+
+            # Read the combined XYZ (Reactant is index 0, TS is index 1)
+            # We only need index 0 because we stored the barrier in info tag of both
+            structs = read(xyz_file, index=":")
+            reactant = structs[0]
+            
+            # Extract ML Barrier (calculated in the previous script)
+            # stored as "barrier_kcal"
+            barrier_ml = reactant.info.get("barrier_kcal", 0.0)
+            model_barriers.append(barrier_ml)
+
+            # Copy structure files to APP directory for visualization
+            # This allows the web app to show the molecule when you hover/click
+            structs_dir = OUT_PATH / model_name
+            structs_dir.mkdir(parents=True, exist_ok=True)
+            write(structs_dir / f"crbh20_{rxn_id}.xyz", structs)
+
+            # Store reference energies (only once, during the first model loop)
+            if not ref_stored:
+                ref_val = REF_BARRIERS_KCAL.get(rxn_id, 0.0)
+                results["ref"].append(ref_val)
+
+        # Update the main results dict
+        results[model_name] = model_barriers
+        
+        # Mark reference as stored so we don't duplicate it
+        if any(x is not None for x in model_barriers):
+            ref_stored = True
+
+    return results
+
+@pytest.fixture
+def crbh20_errors(reaction_barriers) -> dict[str, float]:
+    """
+    Compute Mean Absolute Error (MAE) for reaction barriers.
+    """
+    results = {}
+    for model_name in MODELS:
+        if reaction_barriers.get(model_name):
+            # Filter out None values in case of failed calculations
+            y_true = []
+            y_pred = []
+            for r, p in zip(reaction_barriers["ref"], reaction_barriers[model_name]):
+                if r is not None and p is not None:
+                    y_true.append(r)
+                    y_pred.append(p)
+            
+            if y_true:
+                results[model_name] = mae(y_true, y_pred)
+            else:
+                results[model_name] = None
+        else:
+            results[model_name] = None
+    return results
+
+@pytest.fixture
+@build_table(
+    filename=OUT_PATH / "crbh20_metrics_table.json",
+    metric_tooltips=DEFAULT_TOOLTIPS,
+    thresholds=DEFAULT_THRESHOLDS,
+    mlip_name_map=D3_MODEL_NAMES,
+)
+def metrics(crbh20_errors: dict[str, float]) -> dict[str, dict]:
+    """
+    Compile all metrics for the table.
+    """
+    return {
+        "MAE": crbh20_errors,
+    }
+
+def test_crbh20_analysis(metrics: dict[str, dict]) -> None:
+    """
+    Trigger the analysis pipeline.
+    
+    The decorators on the fixtures above (@plot_parity, @build_table) 
+    do the heavy lifting of saving the JSON files when this test runs.
+    """
+    # Verify we actually calculated something
+    assert metrics is not None
+    assert "MAE" in metrics
\ No newline at end of file
diff --git a/ml_peg/analysis/molecular/rxn_barriers/metrics.yml b/ml_peg/analysis/molecular/rxn_barriers/metrics.yml
new file mode 100644
index 000000000..f2fbac152
--- /dev/null
+++ b/ml_peg/analysis/molecular/rxn_barriers/metrics.yml
@@ -0,0 +1,7 @@
+metrics:
+  MAE:
+    tooltip: "Mean Absolute Error (kcal/mol)"
+    unit: kcal/mol
+    good: 1.0   # Any error below 1.0 will be Green (Chemical Accuracy)
+    bad: 3.0    # Any error above 3.0 will be Red
+    weight: 1.0
\ No newline at end of file
diff --git a/ml_peg/app/molecular/rxn_barriers/app_rxn_barriers.py b/ml_peg/app/molecular/rxn_barriers/app_rxn_barriers.py
new file mode 100644
index 000000000..98a73b688
--- /dev/null
+++ b/ml_peg/app/molecular/rxn_barriers/app_rxn_barriers.py
@@ -0,0 +1,111 @@
+"""Run CRBH20 Reaction Barriers app."""
+
+from __future__ import annotations
+import re
+from dash import Dash, html
+from pathlib import Path
+
+# ml-peg imports
+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,
+    struct_from_scatter,
+)
+from ml_peg.app.utils.load import read_plot
+from ml_peg.models.get_models import get_model_names
+from ml_peg.models.models import current_models
+
+# --- Configuration ---
+MODELS = get_model_names(current_models)
+BENCHMARK_NAME = "CRBH20 Reaction Barriers"
+# Placeholder docs link
+DOCS_URL = "https://github.com/ddmms/ml-peg"
+
+# Point to where we saved the JSONs (ml_peg/app/data/reaction_barriers/CRBH20)
+DATA_PATH = APP_ROOT / "data" / "reaction_barriers" / "CRBH20"
+
+def numeric_sort_key(filepath: Path):
+    """Sort helper to ensure files 1, 2... 10 come in numerical order."""
+    match = re.search(r'crbh20_(\d+).xyz', filepath.name)
+    return int(match.group(1)) if match else 0
+
+class CRBH20App(BaseApp):
+    """CRBH20 benchmark app layout and callbacks."""
+
+    def register_callbacks(self) -> None:
+        """Register callbacks to app."""
+        
+        # 1. Load the Parity Plot Data
+        scatter = read_plot(
+            DATA_PATH / "figure_reaction_barriers.json",
+            id=f"{BENCHMARK_NAME}-figure",
+        )
+
+        # 2. Setup Structure Visualization
+        # We pick the first available model to source the structures from
+        # (Since all models have the same geometry for the reactant/TS generally)
+        # Note: We loop through MODELS to find one that actually exists in your data
+        valid_model = MODELS[0]
+        for m in MODELS:
+            if (DATA_PATH / m).exists():
+                valid_model = m
+                break
+        
+        structs_dir = DATA_PATH / valid_model
+        
+        # We must sort these numerically (1, 2, ... 10) so they align with the plot points
+        files = sorted(structs_dir.glob("*.xyz"), key=numeric_sort_key)
+        
+        # Dash Asset Paths: The 'assets' folder is mounted at APP_ROOT/data
+        # So we construct the URL path starting from there.
+        structs = [
+            f"assets/reaction_barriers/CRBH20/{valid_model}/{f.name}"
+            for f in files
+        ]
+
+        # 3. Link Table Rows to the Plot
+        plot_from_table_column(
+            table_id=self.table_id,
+            plot_id=f"{BENCHMARK_NAME}-figure-placeholder",
+            column_to_plot={"MAE": scatter},
+        )
+
+        # 4. Link Plot Points to the Structure Viewer
+        struct_from_scatter(
+            scatter_id=f"{BENCHMARK_NAME}-figure",
+            struct_id=f"{BENCHMARK_NAME}-struct-placeholder",
+            structs=structs,
+            mode="struct",
+        )
+
+def get_app() -> CRBH20App:
+    """Get CRBH20 benchmark app layout."""
+    return CRBH20App(
+        name=BENCHMARK_NAME,
+        description="Reaction Barrier Heights for 20 organic reactions (kcal/mol).",
+        docs_url=DOCS_URL,
+        table_path=DATA_PATH / "crbh20_metrics_table.json",
+        extra_components=[
+            html.Div(id=f"{BENCHMARK_NAME}-figure-placeholder"),
+            html.Div(id=f"{BENCHMARK_NAME}-struct-placeholder"),
+        ],
+    )
+
+if __name__ == "__main__":
+    # Initialize Dash
+    # IMPORTANT: We set assets_folder to 'ml_peg/app/data' so it finds your JSONs/XYZs
+    full_app = Dash(
+        __name__, 
+        assets_folder=str(APP_ROOT / "data"),
+        suppress_callback_exceptions=True
+    )
+
+    # Load Layout
+    app_instance = get_app()
+    full_app.layout = app_instance.layout
+    app_instance.register_callbacks()
+
+    # Run Server
+    print(f"Serving CRBH20 App on port 8055...")
+    full_app.run(port=8055, debug=True)
\ No newline at end of file
diff --git a/ml_peg/calcs/molecular/rxn_barriers/calc_rxn_barriers.py b/ml_peg/calcs/molecular/rxn_barriers/calc_rxn_barriers.py
new file mode 100644
index 000000000..771ad59c7
--- /dev/null
+++ b/ml_peg/calcs/molecular/rxn_barriers/calc_rxn_barriers.py
@@ -0,0 +1,255 @@
+from __future__ import annotations
+
+from pathlib import Path
+from typing import Any
+
+from ase import units
+from ase.io import read, write
+import pytest
+
+# ml_peg imports for model management
+from ml_peg.models.get_models import load_models
+from ml_peg.models.models import current_models
+
+# Load all models defined in 'models.yml'
+MODELS = load_models(current_models)
+
+# Define standard paths for ml-peg structure
+# This assumes you place your '1', '2'... folders inside ml_peg/calcs/data/CRBH20
+DATA_PATH = Path(__file__).parent / "data"
+OUT_PATH = Path(__file__).parent / "outputs"
+
+# Unit conversion: 1 eV = 23.0605 kcal/mol
+EV_TO_KCAL = 23.0605
+
+@pytest.mark.parametrize("mlip", MODELS.items())
+def test_crbh20_barrier_calculation(mlip: tuple[str, Any]) -> None:
+    """
+    Run calculations of the reaction energy barriers for the 20 systems in CRBH20.
+    
+    This function will be run automatically for every model in models.yml.
+
+    Parameters
+    ----------
+    mlip
+        Tuple containing (model_name, model_object)
+    """
+    model_name, model = mlip
+    
+    # 1. Initialize the Calculator
+    # The ml-peg wrapper handles device selection (cuda/cpu) and loading
+    calc = model.get_calculator()
+
+    # Apply D3 dispersion if the model supports/requires it (standard ml-peg pattern)
+    if hasattr(model, "add_d3_calculator"):
+        calc = model.add_d3_calculator(calc)
+
+    # Create output directory for this specific model
+    write_dir = OUT_PATH / model_name
+    write_dir.mkdir(parents=True, exist_ok=True)
+
+    print(f"\n{'Rxn ID':<8} | {'Barrier (eV)':<12} | {'Barrier (kcal/mol)':<18}")
+    print("="*50)
+
+    # 2. Loop through Reaction Folders (1 to 20)
+    for i in range(1, 21):
+        rxn_id = str(i)
+        rxn_path = DATA_PATH / rxn_id
+
+        # Skip if data is missing (prevents crash on partial datasets)
+        if not rxn_path.exists():
+            continue
+
+        energies = {}
+        atoms_dict = {}
+
+        # 3. Calculate Energy for Reactant and Transition State
+        for state in ['react', 'ts']:
+            poscar_path = rxn_path / state / "POSCAR"
+            
+            if poscar_path.exists():
+                # Read geometry
+                atoms = read(poscar_path)
+                atoms.calc = calc
+                
+                # Compute Energy
+                e_pot = atoms.get_potential_energy()
+                
+                energies[state] = e_pot
+                atoms_dict[state] = atoms
+                
+                # Store metadata in atoms.info (useful for the output xyz file)
+                atoms.info["rxn_id"] = rxn_id
+                atoms.info["state"] = state
+                atoms.info["energy_ev"] = e_pot
+                atoms.info["model"] = model_name
+
+        # 4. Compute Barrier and Write Output
+        if 'react' in energies and 'ts' in energies:
+            barrier_ev = energies['ts'] - energies['react']
+            barrier_kcal = barrier_ev * EV_TO_KCAL
+            
+            # Log to console
+            print(f"{rxn_id:<8} | {barrier_ev:.4f}       | {barrier_kcal:.4f}")
+            
+            # Tag both structures with the calculated barrier
+            for state in ['react', 'ts']:
+                atoms_dict[state].info["barrier_ev"] = barrier_ev
+                atoms_dict[state].info["barrier_kcal"] = barrier_kcal
+
+            # Write combined XYZ file (Reactant + TS) for this reaction
+            # This creates: ml_peg/calcs/outputs/mace-mp-0b3/crbh20_1.xyz
+            output_filename = write_dir / f"crbh20_{rxn_id}.xyz"
+            write(output_filename, [atoms_dict['react'], atoms_dict['ts']])
+
+# """Run calculations of reaction energy barriers for 20 systems"""
+
+# from __future__ import annotations
+
+# from copy import copy
+# from pathlib import Path
+# from typing import Any
+
+# from ase import units
+# from ase.io import read, write
+# import numpy as np
+# import pytest
+
+# from ml_peg.calcs.utils.utils import download_s3_data
+# from ml_peg.models.get_models import load_models
+# from ml_peg.models.models import current_models
+
+# MODELS = load_models(current_models)
+
+# DATA_PATH = Path(__file__).parent / "data"
+# OUT_PATH = Path(__file__).parent / "outputs"
+
+# # Unit conversion
+# EV_TO_KJ_PER_MOL = units.mol / units.kJ
+
+# @pytest.mark.parametrize("mlip", MODELS.items())
+# def test_rxn_barrier_calculation(mlip: tuple[str, Any]) -> None:
+#     """
+#     Run calculations of the reaction energy barriers for the 20 systems in CRBH20.
+
+#     Parameters
+#     ----------
+#     mlip
+#         Name of model use and model to get calculator.
+#     """
+#     model_name, model = mlip
+#     calc = model.get_calculator()
+
+#     # Add D3 calculator for this test (for models where applicable)
+#     calc = model.add_d3_calculator(calc)
+
+#     # Download X23 dataset
+#     lattice_energy_dir = (
+#         download_s3_data(
+#             key="inputs/molecular_crystal/X23/X23.zip",
+#             filename="lattice_energy.zip",
+#         )
+#         / "lattice_energy"
+#     )
+
+#     with open(lattice_energy_dir / "list") as f:
+#         systems = f.read().splitlines()
+
+#     for system in systems:
+#         molecule_path = lattice_energy_dir / system / "POSCAR_molecule"
+#         solid_path = lattice_energy_dir / system / "POSCAR_solid"
+#         ref_path = lattice_energy_dir / system / "lattice_energy_DMC"
+#         num_molecules_path = lattice_energy_dir / system / "nmol"
+
+#         molecule = read(molecule_path, index=0, format="vasp")
+#         molecule.calc = calc
+#         molecule.get_potential_energy()
+
+#         solid = read(solid_path, index=0, format="vasp")
+#         solid.calc = copy(calc)
+#         solid.get_potential_energy()
+
+#         ref = np.loadtxt(ref_path)[0]
+#         num_molecules = np.loadtxt(num_molecules_path)
+
+#         solid.info["ref"] = ref
+#         solid.info["num_molecules"] = num_molecules
+#         solid.info["system"] = system
+#         molecule.info["ref"] = ref
+#         molecule.info["num_molecules"] = num_molecules
+#         molecule.info["system"] = system
+
+#         # Write output structures
+#         write_dir = OUT_PATH / model_name
+#         write_dir.mkdir(parents=True, exist_ok=True)
+#         write(write_dir / f"{system}.xyz", [solid, molecule])
+
+
+
+
+# import os
+# from mace.calculators import mace_mp
+# from ase.io import read
+
+# # 1. Initialize the model ONCE (much faster than reloading it 40 times)
+# # Define the path to your downloaded model
+# # Make sure the filename matches exactly what you downloaded
+# model_path = os.path.abspath("models/mace-mp-0b3-medium.model")
+
+# print(f"Loading MACE model from: {model_path}")
+
+# # Load the model using the path
+# macemp = mace_mp(
+#     model=model_path,     # <--- Point to the local file here
+#     dispersion=True,      # Keep dispersion on
+#     default_dtype="float64",
+#     device="cuda"         # Use "cpu" if you don't have a GPU
+# )
+
+# # Conversion: 1 eV = 23.0605 kcal/mol
+# EV_TO_KCAL = 23.0605
+
+# print(f"{'Rxn ID':<8} | {'Barrier (eV)':<12} | {'Barrier (kcal/mol)':<18}")
+# print("="*50)
+
+# # 2. Loop through all reaction folders (assuming 1 to 20)
+# for i in range(1, 21):
+#     rxn_id = str(i)
+#     energies = {}
+    
+#     # Check both Reactant and Transition State
+#     for state in ['react', 'ts']:
+#         # Construct the path: e.g., "1/react/POSCAR"
+#         path = os.path.join(rxn_id, state, 'POSCAR')
+        
+#         if os.path.exists(path):
+#             try:
+#                 # Read the geometry
+#                 atoms = read(path)
+                
+#                 # Attach the calculator we loaded earlier
+#                 atoms.calc = macemp
+                
+#                 # Calculate Potential Energy
+#                 e_pot = atoms.get_potential_energy()
+#                 energies[state] = e_pot
+                
+#                 # OPTIONAL: Write to file to save progress
+#                 # This overwrites ('w') to prevent duplicate lines if you re-run
+#                 output_file = os.path.join(rxn_id, state, 'energy-mace')
+#                 with open(output_file, "w") as f:
+#                     print(e_pot, file=f)
+                    
+#             except Exception as e:
+#                 print(f"Error calculating {path}: {e}")
+#         else:
+#             # Silently skip if folder doesn't exist (useful if you only have some folders)
+#             pass
+
+#     # 3. Calculate and Print Barrier
+#     if 'react' in energies and 'ts' in energies:
+#         barrier_ev = energies['ts'] - energies['react']
+#         barrier_kcal = barrier_ev * EV_TO_KCAL
+#         print(f"{rxn_id:<8} | {barrier_ev:.4f}       | {barrier_kcal:.4f}")
+#     else:
+#         print(f"{rxn_id:<8} | {'MISSING DATA':<30}")
\ No newline at end of file
diff --git a/ml_peg/calcs/molecular/rxn_barriers/data/1/react/POSCAR b/ml_peg/calcs/molecular/rxn_barriers/data/1/react/POSCAR
new file mode 100644
index 000000000..1238753b4
--- /dev/null
+++ b/ml_peg/calcs/molecular/rxn_barriers/data/1/react/POSCAR
@@ -0,0 +1,16 @@
+ C  H  N  O 
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diff --git a/ml_peg/calcs/molecular/rxn_barriers/data/1/react/energy-mace b/ml_peg/calcs/molecular/rxn_barriers/data/1/react/energy-mace
new file mode 100644
index 000000000..83b991966
--- /dev/null
+++ b/ml_peg/calcs/molecular/rxn_barriers/data/1/react/energy-mace
@@ -0,0 +1 @@
+-47.94543810297985
diff --git a/ml_peg/calcs/molecular/rxn_barriers/data/1/ts/POSCAR b/ml_peg/calcs/molecular/rxn_barriers/data/1/ts/POSCAR
new file mode 100644
index 000000000..aad97e546
--- /dev/null
+++ b/ml_peg/calcs/molecular/rxn_barriers/data/1/ts/POSCAR
@@ -0,0 +1,16 @@
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diff --git a/ml_peg/calcs/molecular/rxn_barriers/data/1/ts/energy-mace b/ml_peg/calcs/molecular/rxn_barriers/data/1/ts/energy-mace
new file mode 100644
index 000000000..31f13adb0
--- /dev/null
+++ b/ml_peg/calcs/molecular/rxn_barriers/data/1/ts/energy-mace
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diff --git a/ml_peg/calcs/molecular/rxn_barriers/data/10/react/POSCAR b/ml_peg/calcs/molecular/rxn_barriers/data/10/react/POSCAR
new file mode 100644
index 000000000..2f452303e
--- /dev/null
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diff --git a/ml_peg/calcs/molecular/rxn_barriers/data/10/react/energy-mace b/ml_peg/calcs/molecular/rxn_barriers/data/10/react/energy-mace
new file mode 100644
index 000000000..5f40bcde7
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diff --git a/ml_peg/calcs/molecular/rxn_barriers/data/10/ts/POSCAR b/ml_peg/calcs/molecular/rxn_barriers/data/10/ts/POSCAR
new file mode 100644
index 000000000..e6810633a
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diff --git a/ml_peg/calcs/molecular/rxn_barriers/data/10/ts/energy-mace b/ml_peg/calcs/molecular/rxn_barriers/data/10/ts/energy-mace
new file mode 100644
index 000000000..90f5ccefd
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diff --git a/ml_peg/calcs/molecular/rxn_barriers/data/11/react/POSCAR b/ml_peg/calcs/molecular/rxn_barriers/data/11/react/POSCAR
new file mode 100644
index 000000000..2bc51ae78
--- /dev/null
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diff --git a/ml_peg/calcs/molecular/rxn_barriers/data/11/react/energy-mace b/ml_peg/calcs/molecular/rxn_barriers/data/11/react/energy-mace
new file mode 100644
index 000000000..60a11f61e
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diff --git a/ml_peg/calcs/molecular/rxn_barriers/data/11/ts/POSCAR b/ml_peg/calcs/molecular/rxn_barriers/data/11/ts/POSCAR
new file mode 100644
index 000000000..74d0b0f7d
--- /dev/null
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diff --git a/ml_peg/calcs/molecular/rxn_barriers/data/11/ts/energy-mace b/ml_peg/calcs/molecular/rxn_barriers/data/11/ts/energy-mace
new file mode 100644
index 000000000..d63d78a8e
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new file mode 100644
index 000000000..72f8eb97b
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diff --git a/ml_peg/calcs/molecular/rxn_barriers/data/12/react/energy-mace b/ml_peg/calcs/molecular/rxn_barriers/data/12/react/energy-mace
new file mode 100644
index 000000000..cf8a9261f
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diff --git a/ml_peg/calcs/molecular/rxn_barriers/data/12/ts/POSCAR b/ml_peg/calcs/molecular/rxn_barriers/data/12/ts/POSCAR
new file mode 100644
index 000000000..138a34692
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diff --git a/ml_peg/calcs/molecular/rxn_barriers/data/12/ts/energy-mace b/ml_peg/calcs/molecular/rxn_barriers/data/12/ts/energy-mace
new file mode 100644
index 000000000..dedebb38d
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new file mode 100644
index 000000000..cb83bee63
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diff --git a/ml_peg/calcs/molecular/rxn_barriers/data/13/react/energy-mace b/ml_peg/calcs/molecular/rxn_barriers/data/13/react/energy-mace
new file mode 100644
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diff --git a/ml_peg/calcs/molecular/rxn_barriers/data/13/ts/energy-mace b/ml_peg/calcs/molecular/rxn_barriers/data/13/ts/energy-mace
new file mode 100644
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new file mode 100644
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diff --git a/ml_peg/calcs/molecular/rxn_barriers/data/14/ts/energy-mace b/ml_peg/calcs/molecular/rxn_barriers/data/14/ts/energy-mace
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+ 14.2553929999999998 12.6540489999999988 12.6766389999999998
+  9.9397599999999997 12.6358059999999988 12.4027030000000007
+ 15.4443459999999995 12.2470020000000002 12.2690710000000003
+  9.6263839999999998 12.0439059999999998 13.2597240000000003
+  9.6064249999999998 13.6633180000000003 12.5164530000000003
+  9.5556540000000005 12.2240699999999993 11.4718099999999996
+ 13.8945860000000003 12.0877829999999999 13.5281900000000004
+ 11.8450869999999995 13.6721729999999990 12.4049440000000004
+ 13.7305519999999994 13.5928570000000004 12.1390360000000008
+ 12.0301150000000003 11.3278269999999992 12.2065090000000005
diff --git a/ml_peg/calcs/molecular/rxn_barriers/data/8/ts/energy-mace b/ml_peg/calcs/molecular/rxn_barriers/data/8/ts/energy-mace
new file mode 100644
index 000000000..067be138d
--- /dev/null
+++ b/ml_peg/calcs/molecular/rxn_barriers/data/8/ts/energy-mace
@@ -0,0 +1 @@
+-63.59188941488996
diff --git a/ml_peg/calcs/molecular/rxn_barriers/data/9/react/POSCAR b/ml_peg/calcs/molecular/rxn_barriers/data/9/react/POSCAR
new file mode 100644
index 000000000..80bd79516
--- /dev/null
+++ b/ml_peg/calcs/molecular/rxn_barriers/data/9/react/POSCAR
@@ -0,0 +1,25 @@
+ C  H  N  O 
+ 1.0000000000000000
+    25.0000000000000000    0.0000000000000000    0.0000000000000000
+     0.0000000000000000   25.0000000000000000    0.0000000000000000
+     0.0000000000000000    0.0000000000000000   25.0000000000000000
+ C   H   N   O  
+   5   9   1   2
+Cartesian
+ 13.4658890000000024 12.5781084999999990 12.4485950000000010
+ 11.2337790000000020 12.4917754999999993 12.4803180000000005
+ 14.8483060000000009 12.0455924999999979 12.4526889999999995
+ 10.6108740000000026 12.1963654999999989 13.8346210000000003
+ 10.3094440000000009 12.2506584999999983 11.3050339999999991
+ 14.9884170000000019 11.3560044999999992 13.2859929999999995
+ 15.0414980000000007 11.4962914999999981 11.5301530000000003
+ 15.5548450000000020 12.8662214999999982 12.5384410000000006
+  9.7376850000000026 12.8303864999999995 13.9838369999999994
+ 10.3038990000000013 11.1523304999999979 13.8943680000000001
+ 11.3291840000000015 12.4025324999999995 14.6267460000000007
+  9.9617820000000012 11.2179394999999982 11.2998580000000004
+  9.4451550000000015 12.9096924999999985 11.3776060000000001
+ 10.8317100000000011 12.4584114999999986 10.3732539999999993
+ 13.1452260000000010 13.8067264999999981 12.5345390000000005
+ 11.7240040000000025 13.8476694999999985 12.4429829999999999
+ 12.4403570000000023 11.6994124999999993 12.3271080000000008
diff --git a/ml_peg/calcs/molecular/rxn_barriers/data/9/react/energy-mace b/ml_peg/calcs/molecular/rxn_barriers/data/9/react/energy-mace
new file mode 100644
index 000000000..de952fc49
--- /dev/null
+++ b/ml_peg/calcs/molecular/rxn_barriers/data/9/react/energy-mace
@@ -0,0 +1 @@
+-98.37688324755386
diff --git a/ml_peg/calcs/molecular/rxn_barriers/data/9/ts/POSCAR b/ml_peg/calcs/molecular/rxn_barriers/data/9/ts/POSCAR
new file mode 100644
index 000000000..3f6662d70
--- /dev/null
+++ b/ml_peg/calcs/molecular/rxn_barriers/data/9/ts/POSCAR
@@ -0,0 +1,25 @@
+ C  H  N  O 
+ 1.0000000000000000
+    25.0000000000000000    0.0000000000000000    0.0000000000000000
+     0.0000000000000000   25.0000000000000000    0.0000000000000000
+     0.0000000000000000    0.0000000000000000   25.0000000000000000
+ C   H   N   O  
+   5   9   1   2
+Cartesian
+ 14.1017530000000004 12.2720315000000006 11.9355204999999991
+ 10.9022089999999992 12.1004095000000014 12.3107584999999986
+ 15.6039130000000004 12.0284875000000007 12.5406344999999995
+  9.4766040000000000 11.9506245000000000 11.8569394999999993
+ 11.2876759999999994 13.3498935000000003 13.0421894999999992
+ 16.1822009999999992 11.8137145000000015 11.6453744999999991
+ 15.8521079999999994 12.9971665000000005 12.9670424999999998
+ 15.7433010000000007 11.2427985000000010 13.2745394999999995
+  8.8177990000000008 11.9450525000000010 12.7283234999999983
+  9.1948430000000005 12.8154135000000000 11.2524414999999998
+  9.3462320000000005 11.0360735000000005 11.2860424999999989
+ 11.8720320000000008 13.9639265000000012 12.3510684999999985
+ 10.4206409999999998 13.9096595000000001 13.3843934999999998
+ 11.9395500000000006 13.0996435000000009 13.8775804999999988
+ 13.6225710000000007 11.3320175000000010 12.6447924999999994
+ 11.7035630000000008 11.2122825000000006 12.0555674999999987
+ 13.8711859999999998 13.1476845000000004 11.1224194999999995
diff --git a/ml_peg/calcs/molecular/rxn_barriers/data/9/ts/energy-mace b/ml_peg/calcs/molecular/rxn_barriers/data/9/ts/energy-mace
new file mode 100644
index 000000000..799d63716
--- /dev/null
+++ b/ml_peg/calcs/molecular/rxn_barriers/data/9/ts/energy-mace
@@ -0,0 +1 @@
+-96.66076404639612
diff --git a/ml_peg/calcs/molecular/rxn_barriers/data/collect b/ml_peg/calcs/molecular/rxn_barriers/data/collect
new file mode 100644
index 000000000..f05797d3c
--- /dev/null
+++ b/ml_peg/calcs/molecular/rxn_barriers/data/collect
@@ -0,0 +1,9 @@
+for i in {1..20}
+do
+
+react=`paste $i/react/energy-mace | awk '{print $1}'`
+ts=`paste $i/ts/energy-mace | awk '{print $1}'`
+
+
+echo $react $ts | awk -v i=$i '{printf"%d  %1.4lf\n", i, $2-$1}'
+done
diff --git a/ml_peg/calcs/molecular/rxn_barriers/data/mace-mp.py b/ml_peg/calcs/molecular/rxn_barriers/data/mace-mp.py
new file mode 100644
index 000000000..1a9cd32a3
--- /dev/null
+++ b/ml_peg/calcs/molecular/rxn_barriers/data/mace-mp.py
@@ -0,0 +1,14 @@
+from mace.calculators import mace_mp 
+from ase import units
+from ase.io import read
+
+macemp = mace_mp(model='/scratch/fd385/work/MACE-MATERIALS-PROJECT/MP0B3/mace-mp-0b3-medium.model', dispersion=True, default_dtype="float64")
+
+atoms=read('POSCAR')
+atoms.calc = macemp
+
+energy=atoms.get_potential_energy()
+
+with open("energy-mace", "a") as f:
+    print(energy, file=f)
+f.close()
diff --git a/ml_peg/models/models.yml b/ml_peg/models/models.yml
index 77e54a16b..ef6395cbd 100644
--- a/ml_peg/models/models.yml
+++ b/ml_peg/models/models.yml
@@ -19,7 +19,7 @@ mace-mp-0b3:
     model: "medium-0b3"
 
 mace-mpa-0:
-  module: mace.calculators
+  module: mace.calculators 
   class_name: mace_mp
   device: "auto"
   default_dtype: float32
diff --git a/uv.lock b/uv.lock
index f828ab629..b1665744d 100644
--- a/uv.lock
+++ b/uv.lock
@@ -2603,6 +2603,15 @@ wheels = [
     { url = "https://files.pythonhosted.org/packages/35/a8/365059bbcd4572cbc41de17fd5b682be5868b218c3c5479071865cab9078/entrypoints-0.4-py3-none-any.whl", hash = "sha256:f174b5ff827504fd3cd97cc3f8649f3693f51538c7e4bdf3ef002c8429d42f9f", size = 5294, upload-time = "2022-02-02T21:30:26.024Z" },
 ]
 
+[[package]]
+name = "et-xmlfile"
+version = "2.0.0"
+source = { registry = "https://pypi.org/simple" }
+sdist = { url = "https://files.pythonhosted.org/packages/d3/38/af70d7ab1ae9d4da450eeec1fa3918940a5fafb9055e934af8d6eb0c2313/et_xmlfile-2.0.0.tar.gz", hash = "sha256:dab3f4764309081ce75662649be815c4c9081e88f0837825f90fd28317d4da54", size = 17234, upload-time = "2024-10-25T17:25:40.039Z" }
+wheels = [
+    { url = "https://files.pythonhosted.org/packages/c1/8b/5fe2cc11fee489817272089c4203e679c63b570a5aaeb18d852ae3cbba6a/et_xmlfile-2.0.0-py3-none-any.whl", hash = "sha256:7a91720bc756843502c3b7504c77b8fe44217c85c537d85037f0f536151b2caa", size = 18059, upload-time = "2024-10-25T17:25:39.051Z" },
+]
+
 [[package]]
 name = "eventlet"
 version = "0.40.4"
@@ -5998,6 +6007,7 @@ dependencies = [
     { name = "mdanalysis", version = "2.9.0", 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 = "mdanalysis", version = "2.10.0", 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 = "mlipx" },
+    { name = "openpyxl" },
     { name = "scikit-learn", version = "1.7.2", 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 = "scikit-learn", version = "1.8.0", 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 = "tqdm" },
@@ -6078,6 +6088,7 @@ requires-dist = [
     { name = "mattersim", marker = "extra == 'mattersim'", specifier = "==1.2.0" },
     { 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" },
     { name = "pet-mad", marker = "sys_platform != 'win32' and extra == 'pet-mad'", specifier = "==1.4.4" },
     { name = "scikit-learn", specifier = ">=1.7.1" },
@@ -7337,6 +7348,18 @@ wheels = [
     { url = "https://files.pythonhosted.org/packages/e3/94/1843518e420fa3ed6919835845df698c7e27e183cb997394e4a670973a65/omegaconf-2.3.0-py3-none-any.whl", hash = "sha256:7b4df175cdb08ba400f45cae3bdcae7ba8365db4d165fc65fd04b050ab63b46b", size = 79500, upload-time = "2022-12-08T20:59:19.686Z" },
 ]
 
+[[package]]
+name = "openpyxl"
+version = "3.1.5"
+source = { registry = "https://pypi.org/simple" }
+dependencies = [
+    { name = "et-xmlfile" },
+]
+sdist = { url = "https://files.pythonhosted.org/packages/3d/f9/88d94a75de065ea32619465d2f77b29a0469500e99012523b91cc4141cd1/openpyxl-3.1.5.tar.gz", hash = "sha256:cf0e3cf56142039133628b5acffe8ef0c12bc902d2aadd3e0fe5878dc08d1050", size = 186464, upload-time = "2024-06-28T14:03:44.161Z" }
+wheels = [
+    { url = "https://files.pythonhosted.org/packages/c0/da/977ded879c29cbd04de313843e76868e6e13408a94ed6b987245dc7c8506/openpyxl-3.1.5-py2.py3-none-any.whl", hash = "sha256:5282c12b107bffeef825f4617dc029afaf41d0ea60823bbb665ef3079dc79de2", size = 250910, upload-time = "2024-06-28T14:03:41.161Z" },
+]
+
 [[package]]
 name = "opt-einsum"
 version = "3.4.0"