google-deepmind / materials_discovery
☆927Updated last month
Alternatives and similar repositories for materials_discovery:
Users that are interested in materials_discovery are comparing it to the libraries listed below
- FAIR Chemistry's library of machine learning methods for chemistry☆960Updated this week
- 🏆 A ranked list of awesome atomistic machine learning projects ⚛️🧬💎.☆433Updated last week
- Allegro is an open-source code for building highly scalable and accurate equivariant deep learning interatomic potentials☆369Updated 2 months ago
- ORB forcefield models from Orbital Materials☆278Updated last week
- MACE - Fast and accurate machine learning interatomic potentials with higher order equivariant message passing.☆601Updated this week
- NequIP is a code for building E(3)-equivariant interatomic potentials☆677Updated 3 weeks ago
- Graph deep learning library for materials☆305Updated this week
- Pretrained universal neural network potential for charge-informed atomistic modeling https://chgnet.lbl.gov☆268Updated 2 weeks ago
- Python for Materials Machine Learning, Materials Descriptors, Machine Learning Force Fields, Deep Learning, etc.☆384Updated 3 weeks 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
- Chemcrow☆677Updated last month
- DScribe is a python package for creating machine learning descriptors for atomistic systems.☆409Updated last month
- An evaluation framework for machine learning models simulating high-throughput materials discovery.☆124Updated this week
- Open MatSci ML Toolkit is a framework for prototyping and scaling out deep learning models for materials discovery supporting widely used…☆163Updated 3 weeks 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
- Graph Networks as a Universal Machine Learning Framework for Molecules and Crystals☆514Updated last year
- Deep neural networks for density functional theory Hamiltonian.☆256Updated 3 months ago
- The deep potential generator to generate a deep-learning based model of interatomic potential energy and force field☆322Updated this week
- ☆197Updated 2 weeks ago
- MatterSim: A deep learning atomistic model across elements, temperatures and pressures.☆299Updated last week
- Jupyter notebooks demonstrating the utilization of open-source codes for the study of materials science.☆238Updated 6 months ago
- Curated list of known efforts in materials informatics, i.e. in modern materials science☆404Updated 4 months ago
- Data mining for materials science☆497Updated this week
- Python Materials Genomics (pymatgen) is a robust materials analysis code that defines classes for structures and molecules with support f…☆1,560Updated this week
- End-To-End Molecular Dynamics (MD) Engine using PyTorch☆587Updated 2 weeks ago
- A generative model for programmable protein design☆710Updated 9 months ago
- A code to generate atomic structure with symmetry☆288Updated this week
- Artificial Intelligence Research for Science (AIRS)☆558Updated last week
- A toolkit for visualizations in materials informatics.☆185Updated this week
- ☆159Updated 11 months ago