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fairchem - Use FAIRChem UMA models with ASE workflows

Provides guidance for using FAIRChem UMA models with ASE to predict energies, forces, and stresses across chemistry domains.

Tags

Updated: 2026-09-28
FAIRChemUMAASEmaterials sciencequantum chemistrymachine learning

Capabilities

Load pretrained UMA modelsSelect chemistry task domainsAttach ASE calculatorsCalculate energies and forces

Typical Inputs

Atomic structuresChemistry task domainUMA model or checkpoint

Typical Outputs

Usage guidance and code examplesEnergy predictionsForce predictions

What this skill does

  • Load pretrained UMA models
  • Select chemistry task domains
  • Attach ASE calculators
  • Calculate energies and forces
  • Optimize molecular structures
  • Run molecular dynamics
  • Perform NEB calculations
  • Scale inference across GPUs
  • Batch predict structures

Inputs

  • Atomic structures
  • Chemistry task domain
  • UMA model or checkpoint
  • Inference settings
  • Compute device
  • GPU worker count
  • Workflow parameters

Outputs

  • Usage guidance and code examples
  • Energy predictions
  • Force predictions
  • Stress predictions
  • Optimized structures
  • Molecular dynamics trajectories
  • NEB energy profiles and barriers

Requirements

  • fairchem-core installation
  • ASE installation
  • Hugging Face account
  • UMA repository access
  • Hugging Face authentication

Source

  • Spec: SKILL.md

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