facebookresearch / fairchem
FAIR Chemistry's library of machine learning methods for chemistry
☆1,363Updated this week
Alternatives and similar repositories for fairchem
Users that are interested in fairchem are comparing it to the libraries listed below
Sorting:
- SchNetPack - Deep Neural Networks for Atomistic Systems☆843Updated last week
- MACE - Fast and accurate machine learning interatomic potentials with higher order equivariant message passing.☆714Updated this week
- NequIP is a code for building E(3)-equivariant interatomic potentials☆727Updated last week
- 🏆 A ranked list of awesome atomistic machine learning projects ⚛️🧬💎.☆492Updated this week
- Graph Networks as a Universal Machine Learning Framework for Molecules and Crystals☆532Updated 2 years ago
- Allegro is an open-source code for building highly scalable and accurate equivariant deep learning interatomic potentials☆394Updated this week
- MatterSim: A deep learning atomistic model across elements, temperatures and pressures.☆396Updated last week
- DScribe is a python package for creating machine learning descriptors for atomistic systems.☆432Updated 5 months ago
- Graph deep learning library for materials☆347Updated this week
- Artificial Intelligence Research for Science (AIRS)☆625Updated 2 weeks ago
- A modular framework for neural networks with Euclidean symmetry☆1,084Updated 2 weeks ago
- End-To-End Molecular Dynamics (MD) Engine using PyTorch☆628Updated 4 months ago
- Training neural network potentials☆402Updated last week
- Python for Materials Machine Learning, Materials Descriptors, Machine Learning Force Fields, Deep Learning, etc.☆412Updated last week
- An SE(3)-invariant autoencoder for generating the periodic structure of materials [ICLR 2022]☆294Updated 9 months ago
- ORB forcefield models from Orbital Materials☆425Updated 2 weeks ago
- Deep learning for molecules and materials book☆648Updated last year
- Pretrained universal neural network potential for charge-informed atomistic modeling https://chgnet.lbl.gov☆303Updated last month
- Crystal graph convolutional neural networks for predicting material properties.☆734Updated 3 years ago
- DimeNet and DimeNet++ models, as proposed in "Directional Message Passing for Molecular Graphs" (ICLR 2020) and "Fast and Uncertainty-Awa…☆321Updated last year
- Python package for graph neural networks in chemistry and biology☆751Updated last year
- [ICLR 2024] EquiformerV2: Improved Equivariant Transformer for Scaling to Higher-Degree Representations☆266Updated 3 months ago
- ☆985Updated 2 months ago
- List of Molecular and Material design using Generative AI and Deep Learning☆793Updated last week
- SchNet - a deep learning architecture for quantum chemistry☆247Updated 6 years ago
- Neural Network Force Field based on PyTorch☆271Updated 2 weeks ago
- Robust representation of semantically constrained graphs, in particular for molecules in chemistry☆741Updated 4 months ago
- Atomistic Line Graph Neural Network https://scholar.google.com/citations?user=9Q-tNnwAAAAJ https://www.youtube.com/@dr_k_choudhary☆269Updated last month
- A repository of update in molecular dynamics field by recent progress in machine learning and deep learning.☆317Updated 4 years ago
- Accurate Neural Network Potential on PyTorch☆494Updated 6 months ago