microsoft / mattergenLinks
Official implementation of MatterGen -- a generative model for inorganic materials design across the periodic table that can be fine-tuned to steer the generation towards a wide range of property constraints.
☆1,393Updated 2 weeks ago
Alternatives and similar repositories for mattergen
Users that are interested in mattergen are comparing it to the libraries listed below
Sorting:
- MatterSim: A deep learning atomistic model across elements, temperatures and pressures.☆415Updated last month
- ORB forcefield models from Orbital Materials☆447Updated last month
- ☆1,005Updated last week
- FAIR Chemistry's library of machine learning methods for chemistry☆1,541Updated this week
- 🏆 A ranked list of awesome atomistic machine learning projects ⚛️🧬💎.☆511Updated last week
- Graph deep learning library for materials☆357Updated this week
- Allegro is an open-source code for building highly scalable and accurate equivariant deep learning interatomic potentials☆404Updated this week
- MACE - Fast and accurate machine learning interatomic potentials with higher order equivariant message passing.☆764Updated this week
- NequIP is a code for building E(3)-equivariant interatomic potentials☆743Updated last week
- Inference code for scalable emulation of protein equilibrium ensembles with generative deep learning☆389Updated last week
- The deep potential generator to generate a deep-learning based model of interatomic potential energy and force field☆347Updated 2 weeks ago
- Pretrained universal neural network potential for charge-informed atomistic modeling https://chgnet.lbl.gov☆313Updated 2 months ago
- Python for Materials Machine Learning, Materials Descriptors, Machine Learning Force Fields, Deep Learning, etc.☆416Updated 3 weeks ago
- Atomistic Line Graph Neural Network https://scholar.google.com/citations?user=9Q-tNnwAAAAJ https://www.youtube.com/@dr_k_choudhary☆272Updated 2 months ago
- SchNetPack - Deep Neural Networks for Atomistic Systems☆849Updated last week
- DScribe is a python package for creating machine learning descriptors for atomistic systems.☆437Updated 6 months ago
- Torch-native, batchable, atomistic simulation.☆241Updated 2 weeks ago
- Artificial Intelligence Research for Science (AIRS)☆645Updated last week
- A list of databases, datasets and books/handbooks where you can find materials properties for machine learning applications.☆345Updated last month
- JARVIS-Tools: an open-source software package for data-driven atomistic materials design. Publications: https://scholar.google.com/citati…☆348Updated this week
- An SE(3)-invariant autoencoder for generating the periodic structure of materials [ICLR 2022]☆302Updated 10 months ago
- Foundation Model for Materials - FM4M☆224Updated last week
- Graph Networks as a Universal Machine Learning Framework for Molecules and Crystals☆534Updated 2 years ago
- Graphics Processing Units Molecular Dynamics☆591Updated this week
- Data mining for materials science☆528Updated this week
- ☆153Updated this week
- Crystal graph convolutional neural networks for predicting material properties.☆753Updated 3 years ago
- An open-source Python package for creating fast and accurate interatomic potentials.☆327Updated 3 weeks ago
- Official implementation of All Atom Diffusion Transformers (ICML 2025)☆229Updated 3 weeks ago
- End-To-End Molecular Dynamics (MD) Engine using PyTorch☆644Updated 5 months ago