Materials graph network with 3-body interactions featuring a DFT surrogate crystal relaxer and a state-of-the-art property predictor.
☆318Apr 7, 2025Updated last year
Alternatives and similar repositories for m3gnet
Users that are interested in m3gnet are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- Graph deep learning library for materials☆530Apr 8, 2026Updated last week
- Pretrained universal neural network potential for charge-informed atomistic modeling https://chgnet.lbl.gov☆377Feb 19, 2026Updated last month
- Graph Networks as a Universal Machine Learning Framework for Molecules and Crystals☆555Apr 27, 2023Updated 2 years ago
- Python for Materials Machine Learning, Materials Descriptors, Machine Learning Force Fields, Deep Learning, etc.☆453Apr 6, 2026Updated last week
- NequIP is a code for building E(3)-equivariant interatomic potentials☆890Mar 25, 2026Updated 3 weeks ago
- 1-Click AI Models by DigitalOcean Gradient • AdDeploy popular AI models on DigitalOcean Gradient GPU virtual machines with just a single click. Zero configuration with optimized deployments.
- Atomistic Line Graph Neural Network https://scholar.google.com/citations?user=9Q-tNnwAAAAJ https://www.youtube.com/@dr_k_choudhary☆308Aug 25, 2025Updated 7 months ago
- SevenNet - a graph neural network interatomic potential package supporting efficient multi-GPU parallel molecular dynamics simulations.☆241Updated this week
- An SE(3)-invariant autoencoder for generating the periodic structure of materials [ICLR 2022]☆368Aug 14, 2024Updated last year
- MACE - Fast and accurate machine learning interatomic potentials with higher order equivariant message passing.☆1,145Apr 6, 2026Updated last week
- Crystal graph convolutional neural networks for predicting material properties.☆851Sep 6, 2021Updated 4 years ago
- Alchemical machine learning interatomic potentials☆34Nov 8, 2024Updated last year
- Compiled binaries and sources of LAMMPS, redistributed by AdvanceSoft Corp.☆62Jul 2, 2025Updated 9 months ago
- A python library for calculating materials properties from the PES☆137Updated this week
- An evaluation framework for machine learning models simulating high-throughput materials discovery.☆218Apr 8, 2026Updated last week
- Wordpress hosting with auto-scaling - Free Trial • AdFully Managed hosting for WordPress and WooCommerce businesses that need reliable, auto-scalable performance. Cloudways SafeUpdates now available.
- SLICES: An Invertible, Invariant, and String-based Crystal Representation [2023, Nature Communications] MatterGPT, SLICES-PLUS☆140Mar 3, 2026Updated last month
- A toolkit for visualizations in materials informatics.☆309Apr 9, 2026Updated last week
- atomate2 is a library of computational materials science workflows☆293Apr 7, 2026Updated last week
- Generative materials benchmarking metrics, inspired by guacamol and CDVAE.☆41Jun 1, 2024Updated last year
- Original implementation of CSPML☆29Dec 22, 2024Updated last year
- Reproduction of CGCNN for predicting material properties☆24Apr 6, 2026Updated last week
- A Large Language Model of the CIF format for Crystal Structure Generation☆157Mar 16, 2026Updated last month
- Vote on whether you think predicted crystal structures could be synthesised☆18Jul 29, 2024Updated last year
- FAIR Chemistry's library of machine learning methods for chemistry☆2,055Updated this week
- AI Agents on DigitalOcean Gradient AI Platform • AdBuild production-ready AI agents using customizable tools or access multiple LLMs through a single endpoint. Create custom knowledge bases or connect external data.
- doped is a Python software for the generation, pre-/post-processing and analysis of defect supercell calculations, implementing the defec…☆244Apr 3, 2026Updated last week
- quacc is a flexible platform for computational materials science and quantum chemistry that is built for the big data era.☆256Apr 6, 2026Updated last week
- jobflow is a library for writing computational workflows.☆120Apr 6, 2026Updated last week
- A code to generate atomic structure with symmetry☆360Apr 7, 2026Updated last week
- GRACE models and gracemaker (as implemented in TensorPotential package)☆89Mar 6, 2026Updated last month
- atomate is a powerful software for computational materials science and contains pre-built workflows.☆260Jul 18, 2024Updated last year
- ORB forcefield models from Orbital Materials☆567Mar 18, 2026Updated 3 weeks ago
- Crystal Toolkit is a framework for building web apps for materials science and is currently powering the new Materials Project website.☆195Apr 9, 2026Updated last week
- Matbench: Benchmarks for materials science property prediction☆194Aug 20, 2024Updated last year
- Serverless GPU API endpoints on Runpod - Bonus Credits • AdSkip the infrastructure headaches. Auto-scaling, pay-as-you-go, no-ops approach lets you focus on innovating your application.
- DScribe is a python package for creating machine learning descriptors for atomistic systems.☆463Sep 27, 2025Updated 6 months ago
- Python package to aid materials design and informatics☆133Updated this week
- FTCP code☆37Oct 11, 2023Updated 2 years ago
- Python Materials Genomics (pymatgen) is a robust materials analysis code that defines classes for structures and molecules with support f…☆1,850Updated this week
- Analyse molecular dynamics simulations of solid-state ion transport by assigning mobile ions to discrete sites☆18Mar 27, 2026Updated 2 weeks ago
- MatterSim: A deep learning atomistic model across elements, temperatures and pressures.☆528Apr 7, 2026Updated last week
- Scalable graph neural networks for materials property prediction☆65Feb 2, 2026Updated 2 months ago