atomistic-machine-learning

There are 4 repositories under atomistic-machine-learning topic.

  • JuDFTteam/best-of-atomistic-machine-learning

    🏆 A ranked list of awesome atomistic machine learning projects ⚛️🧬💎.

    369621835

  • SUNCAT-Center/CatLearn

    A machine learning environment for atomic-scale modeling in surface science and catalysis.

    Language:Python101192661

  • lanl/hippynn

    python library for atomistic machine learning

    Language:Python6791823

  • VectorInstitute/AtomGen

    Library for handling atomistic graph datasets focusing on transformer-based implementations, with utilities for training various models, experimenting with different pre-training tasks, and a suite of pre-trained models with huggingface integrations

    Language:Python1300