https://github.com/ghutchis/avogadro-mattersim

Avogadro energy calculator using the MatterSim ML potential
https://github.com/ghutchis/avogadro-mattersim

Last synced: 3 months ago
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Avogadro energy calculator using the MatterSim ML potential

• Host: GitHub
• URL: https://github.com/ghutchis/avogadro-mattersim
• Owner: ghutchis
• License: bsd-3-clause
• Created: 2024-12-05T17:07:22.000Z (6 months ago)
• Default Branch: main
• Last Pushed: 2025-01-07T00:35:15.000Z (5 months ago)
• Last Synced: 2025-03-28T19:04:53.758Z (3 months ago)
• Language: Python
• Size: 5.86 KB
• Stars: 0
• Watchers: 1
• Forks: 0
• Open Issues: 0
• Metadata Files:
  • Readme: README.md
  • License: LICENSE

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README

        
# avogadro-mattersim

Avogadro energy calculator using the MatterSim v1.0.0 ML potentials

https://github.com/microsoft/mattersim

> MatterSim: A deep learning atomistic model across elements, temperatures and pressures.

To install the `conda` package:

```

# create the environment

conda create -n mattersim python=3.9

# activate the environment

conda activate mattersim

pip install mattersim

```

Preprint article can be found at https://arxiv.org/abs/2405.04967