chatmaterials 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
OUTCARandPOSCAR - QE-like directories with
.outandCELL_PARAMETERS - ABINIT-like directories with
.aboand.abi
Use the bundled helpers
scripts/analyze_insertion_voltage.pyEstimate an average insertion voltage and infer the inserted ion count when possible.scripts/analyze_volume_change.pyCompare host and lithiated structures and compute the relative volume change and change per inserted ion.scripts/analyze_neb_barrier.pyEstimate forward and reverse migration barriers from a numbered image set across VASP, QE, or ABINIT-style energies.scripts/compare_battery_candidates.pyRank battery candidates with a compact voltage-plus-volume-plus-barrier screening heuristic.scripts/export_battery_report.pyExport 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.