Skip to content

SKILL.md

Latest commit

 

History

History
43 lines (33 loc) · 2.17 KB

SKILL.md

File metadata and controls

43 lines (33 loc) · 2.17 KB
name battery-analysis
description Use when the task is to analyze battery-relevant quantities from DFT results, including average insertion voltage, automatic inserted-ion counting, host-to-lithiated volume change, migration barriers from NEB images, specific and volumetric energy descriptors, mode-specific candidate ranking, and compact markdown reports from finished calculations. Supports VASP, QE, and ABINIT-style host and lithiated inputs.

Battery Analysis

Use this skill for battery-material post-processing rather than generic workflow setup.

When to use

  • estimate average insertion voltage from two states
  • infer the inserted ion and inserted-ion count from host and lithiated structures
  • quantify structural or volume change upon insertion or extraction
  • summarize migration barriers from NEB image sets
  • derive compact gravimetric/volumetric energy and breathing descriptors for battery screening
  • rank multiple battery candidates in balanced, stability, energy, or power modes
  • write a compact battery-analysis report from existing calculations

The current scripts can read host and lithiated states from:

  • VASP-like directories with OUTCAR and POSCAR
  • QE-like directories with .out and CELL_PARAMETERS
  • ABINIT-like directories with .abo and .abi

Use the bundled helpers

  • scripts/analyze_insertion_voltage.py Estimate an average insertion voltage and infer the inserted ion count when possible.
  • scripts/analyze_volume_change.py Compare host and lithiated structures and compute the relative volume change and change per inserted ion.
  • scripts/analyze_neb_barrier.py Estimate forward and reverse migration barriers from a numbered image set across VASP, QE, or ABINIT-style energies.
  • scripts/compare_battery_candidates.py Rank battery candidates with a compact voltage-plus-volume-plus-barrier screening heuristic.
  • scripts/export_battery_report.py Export a markdown battery-analysis report.

Guardrails

  • Do not claim experimental voltage agreement from two raw total energies alone.
  • State the reference ion energy and stoichiometric change explicitly.
  • Distinguish migration barriers from thermodynamic driving forces.