FAIR-Chem / fairchem
FAIR Chemistry's library of machine learning methods for chemistry
☆976Updated this week
Alternatives and similar repositories for fairchem:
Users that are interested in fairchem are comparing it to the libraries listed below
- NequIP is a code for building E(3)-equivariant interatomic potentials☆686Updated this week
- MACE - Fast and accurate machine learning interatomic potentials with higher order equivariant message passing.☆624Updated this week
- SchNetPack - Deep Neural Networks for Atomistic Systems☆820Updated this week
- 🏆 A ranked list of awesome atomistic machine learning projects ⚛️🧬💎.☆443Updated this week
- Allegro is an open-source code for building highly scalable and accurate equivariant deep learning interatomic potentials☆371Updated 2 months ago
- Graph deep learning library for materials☆308Updated this week
- Graph Networks as a Universal Machine Learning Framework for Molecules and Crystals☆515Updated last year
- DScribe is a python package for creating machine learning descriptors for atomistic systems.☆412Updated 2 months ago
- End-To-End Molecular Dynamics (MD) Engine using PyTorch☆590Updated last month
- Python for Materials Machine Learning, Materials Descriptors, Machine Learning Force Fields, Deep Learning, etc.☆388Updated 2 weeks ago
- Crystal graph convolutional neural networks for predicting material properties.☆694Updated 3 years ago
- An SE(3)-invariant autoencoder for generating the periodic structure of materials [ICLR 2022]☆268Updated 6 months ago
- Pretrained universal neural network potential for charge-informed atomistic modeling https://chgnet.lbl.gov☆273Updated last month
- SchNet - a deep learning architecture for quantum chemistry☆243Updated 6 years ago
- Training neural network potentials☆363Updated last week
- Deep learning for molecules and materials book☆636Updated last year
- [ICLR 2024] EquiformerV2: Improved Equivariant Transformer for Scaling to Higher-Degree Representations☆247Updated last week
- A modular framework for neural networks with Euclidean symmetry☆1,033Updated 2 weeks ago
- Neural Network Force Field based on PyTorch☆262Updated 2 weeks ago
- DimeNet and DimeNet++ models, as proposed in "Directional Message Passing for Molecular Graphs" (ICLR 2020) and "Fast and Uncertainty-Awa…☆312Updated last year
- Open MatSci ML Toolkit is a framework for prototyping and scaling out deep learning models for materials discovery supporting widely used…☆165Updated last week
- ORB forcefield models from Orbital Materials☆287Updated 2 weeks ago
- Workflow for creating and analyzing the Open Catalyst Dataset☆104Updated 2 weeks ago
- An open-source Python package for creating fast and accurate interatomic potentials.☆309Updated 2 weeks ago
- Accurate Neural Network Potential on PyTorch☆482Updated 3 months ago
- Artificial Intelligence Research for Science (AIRS)☆565Updated this week
- Materials graph network with 3-body interactions featuring a DFT surrogate crystal relaxer and a state-of-the-art property predictor.☆268Updated 2 weeks ago
- The deep potential generator to generate a deep-learning based model of interatomic potential energy and force field☆324Updated last week
- ☆944Updated 2 months ago
- An evaluation framework for machine learning models simulating high-throughput materials discovery.☆130Updated this week