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A newer version of the Gradio SDK is available: 5.34.0

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metadata
title: FAIR Chem UMA Demo
emoji: ⚛️
colorFrom: gray
colorTo: gray
sdk: gradio
sdk_version: 5.23.3
app_file: app.py
hf_oauth: true
hf_oauth_scopes:
  - read-repos

This repo houses the FAIR chemistry UMA educational demo. The UMA models are available under a FAIR Chemistry license at https://huggingface.co/facebook/UMA .

  1. Try examples to see how UMA works across molecules and materials
  2. Explore how the UMA tasks should be applied to different structures
  3. Try the UMA model with your own structures!

This repo also uses a fork of the excellent gradio_molecule3d package (https://huggingface.co/spaces/simonduerr/gradio_molecule3d/tree/main) in the gradio_molecule3d subdirectory for visualization of structures in 3dmol.js via gradio components. There are a number of small changes needed for the demo here, primarily:

  • Add support for PBC visualization
  • Add support for conversion of formats unsupported by 3dmol.js via ASE
  • Remove UI elements that are unnecessary for this demo
  • Add multi-model PDBs as frames to enable visualization of trajectories.