materialyzeai / m3gnetLinks
Materials graph network with 3-body interactions featuring a DFT surrogate crystal relaxer and a state-of-the-art property predictor.
☆307Updated 8 months ago
Alternatives and similar repositories for m3gnet
Users that are interested in m3gnet are comparing it to the libraries listed below
Sorting:
- Graph deep learning library for materials☆489Updated this week
- Pretrained universal neural network potential for charge-informed atomistic modeling https://chgnet.lbl.gov☆350Updated 2 months ago
- Atomistic Line Graph Neural Network https://scholar.google.com/citations?user=9Q-tNnwAAAAJ https://www.youtube.com/@dr_k_choudhary☆292Updated 4 months ago
- SevenNet - a graph neural network interatomic potential package supporting efficient multi-GPU parallel molecular dynamics simulations.☆208Updated last week
- A toolkit for visualizations in materials informatics.☆289Updated last month
- An evaluation framework for machine learning models simulating high-throughput materials discovery.☆203Updated 3 weeks ago
- Python for Materials Machine Learning, Materials Descriptors, Machine Learning Force Fields, Deep Learning, etc.☆445Updated 3 weeks ago
- Matbench: Benchmarks for materials science property prediction☆179Updated last year
- atomate2 is a library of computational materials science workflows☆260Updated this week
- MACE foundation models (MP, OMAT, Matpes)☆181Updated last month
- MatDeepLearn, package for graph neural networks in materials chemistry☆199Updated 2 years ago
- 🏆 A ranked list of awesome atomistic machine learning projects ⚛️🧬💎.☆595Updated last week
- A code to generate atomic structure with symmetry☆349Updated last week
- An open-source Python package for creating fast and accurate interatomic potentials.☆340Updated 3 months ago
- Allegro is an open-source code for building highly scalable and accurate equivariant deep learning interatomic potentials☆449Updated this week
- An SE(3)-invariant autoencoder for generating the periodic structure of materials [ICLR 2022]☆350Updated last year
- An E(3) equivariant Graph Neural Network for predicting electronic Hamiltonian matrix☆147Updated last week
- CrySPY is a crystal structure prediction tool written in Python.☆144Updated 2 months ago
- doped is a Python software for the generation, pre-/post-processing and analysis of defect supercell calculations, implementing the defec…☆227Updated this week
- This add-on to pymatgen provides tools for analyzing diffusion in materials.☆131Updated last week
- New API client for the Materials Project☆152Updated this week
- MSE5540/6640 Materials Informatics course at the University of Utah. Learn how data science tools are revolutionizing materials science!☆198Updated 2 weeks ago
- An automatic engine for predicting materials properties.☆169Updated 2 years ago
- Deep neural networks for density functional theory Hamiltonian.☆309Updated last year
- Predict materials properties using only the composition information!☆118Updated 2 years ago
- DScribe is a python package for creating machine learning descriptors for atomistic systems.☆454Updated 2 months ago
- ASAP is a package that can quickly analyze and visualize datasets of crystal or molecular structures.☆152Updated last year
- n2p2 - A Neural Network Potential Package☆240Updated 9 months ago
- Workflow for creating and analyzing the Open Catalyst Dataset☆122Updated 10 months ago
- Things that you should (and should not) do in your Materials Informatics research.☆196Updated 2 years ago