| 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.
