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1. FAIR-Chem/fairchem FAIR-Chem/fairchem Public

   FAIR Chemistry's library of machine learning methods for chemistry

   Python 869 258

2. AdsorbDiff AdsorbDiff Public

   [ICML'24] Adsorbate Placement via Conditional Denoising Diffusion

   Python 11

3. JMP JMP Public

   Forked from facebookresearch/JMP

   Code for “From Molecules to Materials Pre-training Large Generalizable Models for Atomic Property Prediction”.

   Python

4. Open-Catalyst-Project/Open-Catalyst-Dataset Open-Catalyst-Project/Open-Catalyst-Dataset Public

   Workflow for creating and analyzing the Open Catalyst Dataset

   Python 93 32

5. torch_emt torch_emt Public

   PyTorch implementation of EMT potential

   Python 1 1