mat-intercalation-voltage
OfficialCompute cathode OCV from intercalation energies.
Education & Research#MLIP relaxation#intercalation#battery materials#voltage calculation#DFT-like energetics#energy postprocessing
Authorlearningmatter-mit
Version1.0.0
Installs0
System Documentation
What problem does it solve?
Calculate the average open-circuit voltage (OCV) of an intercalation cathode by converting relaxed total energies of the fully intercalated, de-intercalated, and bulk-metal states into an average voltage.
Core Features & Use Cases
- Intercalation voltage computation: Computes the average OCV using the energy difference between charged (full), discharged (empty), and bulk metal reference with the appropriate chemical potential term.
- Structure preparation workflow: Creates the de-intercalated “empty” cathode by removing intercalating ions from the fully intercalated structure.
- MLIP-based relaxation integration: Supports relaxation of the three states via MCP MLIP tools (e.g., MACE or CHGNet) using a consistent potential across all relaxations.
Quick Start
Instruct your agent to relax the full, empty, and bulk-metal structures with the same MLIP model, then run calculate_voltage.py with the extracted energies to produce voltage_results.json.
Dependency Matrix
Required Modules
None requiredComponents
scripts
💻 Claude Code Installation
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Please help me install this Skill: Name: mat-intercalation-voltage Download link: https://github.com/learningmatter-mit/AtomisticSkills/archive/main.zip#mat-intercalation-voltage Please download this .zip file, extract it, and install it in the .claude/skills/ directory.
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