Jamessfks/mace
A web interface for MACE(Message Passing Atomic Cluster Expansion) a machine-learning-based interatomic potential
This tool helps computational chemists, materials scientists, and students perform advanced atomistic simulations directly in their web browser. You can upload a crystal or molecular structure file (like .xyz or .cif), choose from various MACE machine learning models, and then run simulations for tasks like calculating energy and forces, optimizing geometry, or performing molecular dynamics. The output provides interactive 3D visualizations, energy charts, and shareable reports, all without needing to install complex software or use command-line tools.
Use this if you need to run quick, accurate atomistic simulations or benchmark different machine learning potentials for materials science and chemistry research without dealing with complex software installations or command-line interfaces.
Not ideal if you need highly specialized, deeply customized simulation workflows or if your work requires extensive local compute resources and proprietary simulation packages.
Stars
15
Forks
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Language
TypeScript
License
MIT
Category
Last pushed
Mar 12, 2026
Commits (30d)
0
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