OpenCatalystProject (Fairchem)

  • This repository is to install, use, and do fine-tuning of Neural Network Potentials (NNPs) in Fairchem.
  • The practical problem is as follows, and the tutorial for these problems are stored in their own directory.
    1. proton diffusion

Modified manual

  • Following is the summary fairchem manual page.
  • Here, we only treat the S2EF mode, as it is the simplest.

Installation

  1. Install pytorch
  2. Install torch_geometric, torch_scatter, torch_sparse, and torch_cluster
    • see PyG website
  3. Install fairchem-core
    git clone https://github.com/FAIR-Chem/fairchem.git
pip install fairchem/packages/fairchem-core
  4. Note: fairchem is under active development. Please keep the library up-to-date.

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