materialsvirtuallab / megnet
Graph Networks as a Universal Machine Learning Framework for Molecules and Crystals
☆514Updated last year
Alternatives and similar repositories for megnet:
Users that are interested in megnet are comparing it to the libraries listed below
- DScribe is a python package for creating machine learning descriptors for atomistic systems.☆409Updated last month
- Graph deep learning library for materials☆305Updated this week
- Python for Materials Machine Learning, Materials Descriptors, Machine Learning Force Fields, Deep Learning, etc.☆384Updated 3 weeks ago
- MACE - Fast and accurate machine learning interatomic potentials with higher order equivariant message passing.☆601Updated this week
- Data mining for materials science☆497Updated this week
- SchNet - a deep learning architecture for quantum chemistry☆238Updated 6 years ago
- Accurate Neural Network Potential on PyTorch☆482Updated 3 months ago
- NequIP is a code for building E(3)-equivariant interatomic potentials☆677Updated 3 weeks ago
- End-To-End Molecular Dynamics (MD) Engine using PyTorch☆587Updated 2 weeks ago
- 🏆 A ranked list of awesome atomistic machine learning projects ⚛️🧬💎.☆433Updated last week
- An open-source Python package for creating fast and accurate interatomic potentials.☆308Updated 3 weeks ago
- SchNetPack - Deep Neural Networks for Atomistic Systems☆816Updated this week
- Crystal graph convolutional neural networks for predicting material properties.☆690Updated 3 years ago
- Pretrained universal neural network potential for charge-informed atomistic modeling https://chgnet.lbl.gov☆268Updated 2 weeks ago
- The deep potential generator to generate a deep-learning based model of interatomic potential energy and force field☆322Updated this week
- Allegro is an open-source code for building highly scalable and accurate equivariant deep learning interatomic potentials☆369Updated 2 months ago
- MatDeepLearn, package for graph neural networks in materials chemistry☆179Updated last year
- Neural Network Force Field based on PyTorch☆253Updated this week
- A code to generate atomic structure with symmetry☆288Updated this week
- Curated list of known efforts in materials informatics, i.e. in modern materials science☆404Updated 4 months ago
- Jupyter notebooks demonstrating the utilization of open-source codes for the study of materials science.☆238Updated 6 months ago
- Materials graph network with 3-body interactions featuring a DFT surrogate crystal relaxer and a state-of-the-art property predictor.☆262Updated 3 weeks ago
- An automatic engine for predicting materials properties.☆144Updated last year
- Workflow for creating and analyzing the Open Catalyst Dataset☆99Updated 7 months ago
- An SE(3)-invariant autoencoder for generating the periodic structure of materials [ICLR 2022]☆261Updated 5 months ago
- Atomistic Line Graph Neural Network https://scholar.google.com/citations?user=9Q-tNnwAAAAJ&hl=en https://www.youtube.com/watch?v=WYePj…☆249Updated 2 weeks ago
- ANI-1 neural net potential with python interface (ASE)☆220Updated 10 months ago
- DimeNet and DimeNet++ models, as proposed in "Directional Message Passing for Molecular Graphs" (ICLR 2020) and "Fast and Uncertainty-Awa…☆310Updated last year
- ☆355Updated 2 years ago
- Deep neural networks for density functional theory Hamiltonian.☆256Updated 3 months ago