Matbench: Benchmarks for materials science property prediction
☆222Oct 24, 2026Updated this week
Alternatives and similar repositories for matbench
Users that are interested in matbench are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- MODNet: a framework for machine learning materials properties☆114May 2, 2025Updated last year
- An evaluation framework for machine learning models simulating high-throughput materials discovery.☆257Oct 19, 2026Updated last week
- Data mining for materials science☆622Updated this week
- Graph deep learning library for materials☆578Updated this week
- Pretrained universal neural network potential for charge-informed atomistic modeling https://chgnet.lbl.gov☆413Sep 15, 2026Updated last month
- Managed Kubernetes at scale on DigitalOcean • AdDigitalOcean Kubernetes includes the control plane, bandwidth allowance, container registry, automatic updates, and more for free.
- An automatic engine for predicting materials properties.☆177Nov 12, 2023Updated 2 years ago
- A toolkit for visualizations in materials informatics.☆339Oct 19, 2026Updated last week
- Atomistic Line Graph Neural Network https://scholar.google.com/citations?user=9Q-tNnwAAAAJ https://www.youtube.com/@dr_k_choudhary☆334Aug 25, 2025Updated last year
- Python for Materials Machine Learning, Materials Descriptors, Machine Learning Force Fields, Deep Learning, etc.☆467Updated this week
- Python package to interact with high-dimensional representations of the chemical elements☆52Oct 4, 2026Updated 3 weeks ago
- Menagerie of generative AI models for materials design☆15Nov 11, 2025Updated 11 months ago
- Graph Networks as a Universal Machine Learning Framework for Molecules and Crystals☆558Apr 27, 2023Updated 3 years ago
- Official code for Periodic Graph Transformers for Crystal Material Property Prediction (NeurIPS 2022)☆115Dec 15, 2023Updated 2 years ago
- Materials graph network with 3-body interactions featuring a DFT surrogate crystal relaxer and a state-of-the-art property predictor.☆331Apr 7, 2025Updated last year
- Managed Database hosting by DigitalOcean • AdPostgreSQL, MySQL, MongoDB, Kafka, Valkey, and OpenSearch available. Automatically scale up storage and focus on building your apps.
- MatterSim: A deep learning atomistic model across elements, temperatures and pressures.☆606Oct 21, 2026Updated last week
- A python library for calculating materials properties from the PES☆157Updated this week
- Crystal graph convolutional neural networks for predicting material properties.☆899Sep 6, 2021Updated 5 years ago
- atomate2 is a library of computational materials science workflows☆358Updated this week
- Predict materials properties using only the composition information!☆134Apr 23, 2023Updated 3 years ago
- The QMOF Database: A database of quantum-mechanical properties for metal-organic frameworks.☆168Nov 15, 2025Updated 11 months ago
- MatDeepLearn, package for graph neural networks in materials chemistry☆207Mar 20, 2023Updated 3 years ago
- SevenNet - a graph neural network interatomic potential package supporting efficient multi-GPU parallel molecular dynamics simulations.☆277Oct 10, 2026Updated 2 weeks ago
- A Large Language Model of the CIF format for Crystal Structure Generation☆168Mar 16, 2026Updated 7 months ago
- GPU virtual machines on DigitalOcean Gradient AI • AdGet to production fast with high-performance AMD and NVIDIA GPUs you can spin up in seconds. The definition of operational simplicity.
- Python package to aid materials design and informatics☆148Updated this week
- 🌟 [NeurIPS '25 Spotlight] Fair and transparent benchmark of machine learning interatomic potentials (MLIPs), beyond basic error metrics …☆109Jul 2, 2026Updated 3 months ago
- Automatic generation of crystal structure descriptions.☆142Jun 15, 2026Updated 4 months ago
- Python package to simulate differential absorption spectra of crystals from first principles☆34Dec 21, 2025Updated 10 months ago
- A python-based crystal viewer built upon the fresnel and pymatgen libraries.☆16May 20, 2024Updated 2 years ago
- Python Materials Genomics (pymatgen) is a robust materials analysis code that defines classes for structures and molecules with support f…☆2,003Updated this week
- Jupyter notebooks demonstrating the utilization of open-source codes for the study of materials science.☆290Jun 1, 2026Updated 4 months ago
- The Element Movers Distance for chemical composition similarity☆38Aug 20, 2026Updated 2 months ago
- SLICES: An Invertible, Invariant, and String-based Crystal Representation [2023, Nature Communications] MatterGPT, SLICES-PLUS☆145Mar 3, 2026Updated 7 months ago
- Deploy to Railway using AI coding agents - Free Credits Offer • AdUse Claude Code, Codex, OpenCode, and more. Autonomous software development now has the infrastructure to match with Railway.
- MatID is a Python package for identifying and analyzing atomistic systems based on their structure.☆14Oct 9, 2026Updated 2 weeks ago
- NequIP is a code for building E(3)-equivariant interatomic potentials☆972Oct 19, 2026Updated last week
- Large language models to generate stable crystals.☆122Jun 18, 2024Updated 2 years ago
- Pytorch Repository for our work: Graph convolutional neural networks with global attention for improved materials property prediction☆88Dec 17, 2024Updated last year
- ORB forcefield models from Orbital Materials☆624Sep 26, 2026Updated last month
- atomate is a powerful software for computational materials science and contains pre-built workflows.☆264Jul 18, 2024Updated 2 years ago
- An SE(3)-invariant autoencoder for generating the periodic structure of materials [ICLR 2022]☆380Aug 14, 2024Updated 2 years ago