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catalyst-design

Here are 3 public repositories matching this topic...

atomicarchitects / equiformer_v2

[ICLR 2024] EquiformerV2: Improved Equivariant Transformer for Scaling to Higher-Degree Representations

machine-learning deep-learning molecular-dynamics pytorch computational-chemistry computational-physics drug-discovery materials-science force-fields geometric-deep-learning graph-neural-networks interatomic-potentials ai-for-science e3nn equivariant-neural-networks equivariant-graph-neural-network catalyst-design

Updated Jul 31, 2024
Python

atomicarchitects / equiformer

[ICLR 2023 Spotlight] Equiformer: Equivariant Graph Attention Transformer for 3D Atomistic Graphs

machine-learning deep-learning molecular-dynamics pytorch computational-chemistry drug-discovery materials-science force-fields geometric-deep-learning graph-neural-networks interatomic-potentials ai-for-science e3nn equivariant-neural-networks equivariant-graph-neural-network catalyst-design

Updated Jul 27, 2024
Python

sedaoturak / OC22_adsorption_energy

Notebook for calculating adsorption energy from the total energies in OC22 dataset.

ocp catalysts adsorption-energy catalyst-design open-catalyst-project

Updated Dec 22, 2023
Jupyter Notebook

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