Standalone skill for battery-relevant DFT result analysis, including automatic inserted-ion inference, cross-backend NEB support, gravimetric/volumetric energy descriptors, and mode-specific candidate screening.
Supports VASP, QE, and ABINIT-style host/lithiated inputs for voltage and volume analysis.
npx skills add chatmaterials/battery-analysis -g -ypython3 -m py_compile scripts/*.py
npx skills add . --list
python3 scripts/analyze_insertion_voltage.py fixtures/battery/host fixtures/battery/lithiated --reference-energy -1.50 --json
python3 scripts/analyze_insertion_voltage.py fixtures/qe/host fixtures/qe/lithiated --reference-energy -1.50 --json
python3 scripts/analyze_insertion_voltage.py fixtures/abinit/host fixtures/abinit/lithiated --reference-energy -1.50 --json
python3 scripts/analyze_volume_change.py fixtures/battery/host/POSCAR fixtures/battery/lithiated/POSCAR --json
python3 scripts/analyze_neb_barrier.py fixtures/neb --json
python3 scripts/analyze_neb_barrier.py fixtures/qe/neb --json
python3 scripts/analyze_neb_barrier.py fixtures/abinit/neb --json
python3 scripts/compare_battery_candidates.py fixtures/battery fixtures/candidates/high-strain fixtures/candidates/low-voltage-safe --reference-energy -1.50 --voltage-min 0.5 --voltage-max 3.0 --max-expansion-percent 10.0 --max-barrier 0.8 --mode balanced --json
python3 scripts/compare_battery_candidates.py fixtures/battery fixtures/candidates/high-strain fixtures/candidates/low-voltage-safe --reference-energy -1.50 --voltage-min 0.5 --voltage-max 3.0 --max-expansion-percent 10.0 --max-barrier 0.8 --mode stability --json
python3 scripts/compare_battery_candidates.py fixtures/battery fixtures/candidates/high-strain fixtures/candidates/low-voltage-safe --reference-energy -1.50 --voltage-min 0.5 --voltage-max 3.0 --max-expansion-percent 10.0 --max-barrier 0.8 --mode energy --json
python3 scripts/export_battery_report.py fixtures/battery/host fixtures/battery/lithiated --reference-energy -1.50 --neb-path fixtures/neb
python3 scripts/run_regression.py