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uma

Run structure relaxation and phonon calculations using Meta's UMA (Universal Materials Accelerator) via fairchem

skills/uma/SKILL.md

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# UMA Skill

Run structure relaxation, single-point energy calculations, and phonon property calculations using [UMA](https://huggingface.co/facebook/UMA) (Universal Materials Accelerator), a machine-learned interatomic potential from Meta FAIR. UMA is a fast alternative to DFT, achieving near-DFT accuracy at a fraction of the cost.

Built on the [fairchem](https://github.com/facebookresearch/fairchem) framework.

## Prerequisites

- `fairchem-core` installed (`pip install fairchem-core`)
- `phonopy` installed (`pip install phonopy`) — for phonon calculations
- `HF_TOKEN` environment variable set (gated model on HuggingFace)
- GPU recommended (CUDA); CPU works but is much slower

## Scripts