microsoft / mattersim
MatterSim: A deep learning atomistic model across elements, temperatures and pressures.
☆325Updated this week
Alternatives and similar repositories for mattersim:
Users that are interested in mattersim are comparing it to the libraries listed below
- ORB forcefield models from Orbital Materials☆287Updated 2 weeks ago
- An evaluation framework for machine learning models simulating high-throughput materials discovery.☆130Updated this week
- SevenNet - a graph neural network interatomic potential package supporting efficient multi-GPU parallel molecular dynamics simulations.☆148Updated 2 weeks ago
- 🏆 A ranked list of awesome atomistic machine learning projects ⚛️🧬💎.☆443Updated this week
- Graph deep learning library for materials☆308Updated this week
- quacc is a flexible platform for computational materials science and quantum chemistry that is built for the big data era.☆203Updated this week
- MACE - Fast and accurate machine learning interatomic potentials with higher order equivariant message passing.☆624Updated this week
- Pretrained universal neural network potential for charge-informed atomistic modeling https://chgnet.lbl.gov☆273Updated last month
- Deep neural networks for density functional theory Hamiltonian.☆261Updated 4 months ago
- An open-source Python package for creating fast and accurate interatomic potentials.☆309Updated 2 weeks ago
- Allegro is an open-source code for building highly scalable and accurate equivariant deep learning interatomic potentials☆371Updated 2 months ago
- 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
- Atomistic Line Graph Neural Network https://scholar.google.com/citations?user=9Q-tNnwAAAAJ&hl=en https://www.youtube.com/watch?v=WYePj…☆251Updated 3 weeks ago
- Foundation Model for Materials - FM4M☆159Updated 3 weeks ago
- scalable molecular simulation☆127Updated this week
- n2p2 - A Neural Network Potential Package☆232Updated this week
- Open MatSci ML Toolkit is a framework for prototyping and scaling out deep learning models for materials discovery supporting widely used…☆166Updated this week
- atomate2 is a library of computational materials science workflows☆189Updated this week
- Workflow for creating and analyzing the Open Catalyst Dataset☆105Updated 2 weeks ago
- This add-on to pymatgen provides tools for analyzing diffusion in materials.☆105Updated this week
- CrySPY is a crystal structure prediction tool written in Python.☆122Updated 8 months ago
- doped is a Python software for the generation, pre-/post-processing and analysis of defect supercell calculations, implementing the defec…☆160Updated this week
- NequIP is a code for building E(3)-equivariant interatomic potentials☆686Updated this week
- MACE-MP models☆72Updated last month
- Python for Materials Machine Learning, Materials Descriptors, Machine Learning Force Fields, Deep Learning, etc.☆388Updated 2 weeks ago
- DScribe is a python package for creating machine learning descriptors for atomistic systems.☆412Updated 2 months ago
- Matbench: Benchmarks for materials science property prediction☆142Updated 6 months ago
- Ab initio simulator for thermal transport and lattice anharmonicity☆160Updated last week
- A code to generate atomic structure with symmetry☆294Updated this week
- The deep potential generator to generate a deep-learning based model of interatomic potential energy and force field☆324Updated last week