skill
battery-analysis
Theme-level skill for battery DFT analysis, including insertion voltage, volume change, and migration barriers.
Set up
Skills are installed by placing their folder where your agent loads skills.
The download comes from github.com/chatmaterials/battery-analysis itself, not from our server, so what you get is exactly what its author published.
Install instructions come from the README
Skills do not use an MCP config. Follow the steps in the README below.
README
synced Oct 23, 2026battery-analysis
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.
Install
npx skills add chatmaterials/battery-analysis -g -y
Local Validation
python3 -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