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.
Use this skill for battery-material post-processing rather than generic workflow setup.
The current scripts can read host and lithiated states from:
OUTCAR and POSCAR.out and CELL_PARAMETERS.abo and .abiscripts/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.