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mat-intercalation-voltage

Calculate average intercalation voltage from relaxed total energies.

144|21|Updated Jan 8, 2026
Search Tags:#MLIP relaxation#intercalation#battery materials#voltage calculation#DFT-like energetics#energy postprocessing
One-click install
npx skills add https://github.com/learningmatter-mit/AtomisticSkills --skill mat-intercalation-voltage
Or copy as Structured Prompt for Agent▼
Please help me install this Agent Skill.
Skill: mat-intercalation-voltage
Source: https://github.com/learningmatter-mit/AtomisticSkills/tree/main/.agents/skills/mat-intercalation-voltage
Command: npx skills add https://github.com/learningmatter-mit/AtomisticSkills --skill mat-intercalation-voltage

SYSTEM DOCUMENTATION & REQUIREMENTS

💡 This Skill includes scripts (resource) components.

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.

Frequently Asked Questions about mat-intercalation-voltage

High-intent search queries and answers about installing and using this skill.

FAQPage Schema
How do I calculate the average intercalation voltage for a battery cathode material?▼

Calculate the average intercalation voltage by combining relaxed total energies of fully intercalated, de-intercalated, and bulk-metal reference states using an energy difference formula with a bulk chemical potential term.

What is the open-circuit voltage estimation method for Li, Na, or Mg intercalation chemistries?▼

Open-circuit voltage estimation for Li/Na/Mg/Ca/K/Zn-type intercalation chemistries uses 0 K energy differences between charged, discharged, and bulk metal states to compute an average voltage.

How do I prepare the de-intercalated empty cathode structure for voltage calculation?▼

Prepare the de-intercalated empty cathode by removing the intercalating ions from the fully intercalated structure, ensuring consistent host choices and correct n_ions counting from composition differences.

Can I use MLIP models like MACE or CHGNet for battery voltage calculation workflows?▼

Yes, MLIP models like MACE or CHGNet support battery voltage calculation workflows by relaxing the full, empty, and bulk-metal structures using a consistent potential across all relaxations.

Why do my intercalation voltage results require consistent MLIP model choices?▼

Intercalation voltage results require consistent MLIP model choices because mixing potentials across the full, empty, and bulk-metal state relaxations introduces energy inconsistencies that corrupt the voltage calculation.

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