materialsvirtuallab / megnetLinks
Graph Networks as a Universal Machine Learning Framework for Molecules and Crystals
☆535Updated 2 years ago
Alternatives and similar repositories for megnet
Users that are interested in megnet are comparing it to the libraries listed below
Sorting:
- SchNetPack - Deep Neural Networks for Atomistic Systems☆855Updated last week
- DScribe is a python package for creating machine learning descriptors for atomistic systems.☆438Updated 6 months ago
- Python for Materials Machine Learning, Materials Descriptors, Machine Learning Force Fields, Deep Learning, etc.☆416Updated this week
- Crystal graph convolutional neural networks for predicting material properties.☆753Updated 3 years ago
- Graph deep learning library for materials☆363Updated this week
- SchNet - a deep learning architecture for quantum chemistry☆250Updated 6 years ago
- Accurate Neural Network Potential on PyTorch☆500Updated 8 months ago
- Materials graph network with 3-body interactions featuring a DFT surrogate crystal relaxer and a state-of-the-art property predictor.☆288Updated 3 months ago
- NequIP is a code for building E(3)-equivariant interatomic potentials☆748Updated this week
- 🏆 A ranked list of awesome atomistic machine learning projects ⚛️🧬💎.☆517Updated this week
- Pretrained universal neural network potential for charge-informed atomistic modeling https://chgnet.lbl.gov☆316Updated 2 months ago
- An open-source Python package for creating fast and accurate interatomic potentials.☆329Updated last month
- MACE - Fast and accurate machine learning interatomic potentials with higher order equivariant message passing.☆783Updated this week
- End-To-End Molecular Dynamics (MD) Engine using PyTorch☆647Updated 5 months ago
- Data mining for materials science☆533Updated last week
- Neural Network Force Field based on PyTorch☆276Updated last month
- This repository is no longer maintained. For the latest updates and continued development, please visit: https://github.com/atomgptlab/al…☆273Updated 2 weeks ago
- MatDeepLearn, package for graph neural networks in materials chemistry☆194Updated 2 years ago
- DimeNet and DimeNet++ models, as proposed in "Directional Message Passing for Molecular Graphs" (ICLR 2020) and "Fast and Uncertainty-Awa…☆326Updated last year
- An SE(3)-invariant autoencoder for generating the periodic structure of materials [ICLR 2022]☆305Updated 11 months ago
- Allegro is an open-source code for building highly scalable and accurate equivariant deep learning interatomic potentials☆410Updated last week
- Tensorflow + Molecules = TensorMol☆275Updated 4 years ago
- The deep potential generator to generate a deep-learning based model of interatomic potential energy and force field☆347Updated this week
- A code to generate atomic structure with symmetry☆317Updated last week
- ☆379Updated 3 years ago
- An automatic engine for predicting materials properties.☆158Updated last year
- Quantum deep field for molecule☆220Updated 4 years ago
- ANI-1 neural net potential with python interface (ASE)☆224Updated last year
- Deep learning for molecules and materials book☆660Updated last week
- Crystal Graph Neural Networks☆109Updated last year