Matbench: Benchmarks for materials science property prediction
☆220Aug 20, 2024Updated 2 years ago
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.☆255Updated this week
- Data mining for materials science☆617Updated this week
- Pretrained universal neural network potential for charge-informed atomistic modeling https://chgnet.lbl.gov☆412Sep 15, 2026Updated 3 weeks ago
- An automatic engine for predicting materials properties.☆176Nov 12, 2023Updated 2 years 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☆332Aug 25, 2025Updated last year
- The QMOF Database: A database of quantum-mechanical properties for metal-organic frameworks.☆165Nov 15, 2025Updated 10 months ago
- A python-based crystal viewer built upon the fresnel and pymatgen libraries.☆16May 20, 2024Updated 2 years ago
- Graph deep learning library for materials☆578Sep 30, 2026Updated last week
- A toolkit for visualizations in materials informatics.☆336Updated this week
- The Element Movers Distance for chemical composition similarity☆38Aug 20, 2026Updated last month
- Official code for Periodic Graph Transformers for Crystal Material Property Prediction (NeurIPS 2022)☆114Dec 15, 2023Updated 2 years ago
- Python package to simulate differential absorption spectra of crystals from first principles☆34Dec 21, 2025Updated 9 months ago
- Graph Networks as a Universal Machine Learning Framework for Molecules and Crystals☆558Apr 27, 2023Updated 3 years ago
- GPUs on demand by Runpod - Special Offer Available • AdRun AI, ML, and HPC workloads on powerful cloud GPUs—without limits or wasted spend. Deploy GPUs in under a minute and pay by the second.
- MatID is a Python package for identifying and analyzing atomistic systems based on their structure.☆14Jul 6, 2026Updated 3 months ago
- Python for Materials Machine Learning, Materials Descriptors, Machine Learning Force Fields, Deep Learning, etc.☆466Updated this week
- MatDeepLearn, package for graph neural networks in materials chemistry☆206Mar 20, 2023Updated 3 years ago
- Materials graph network with 3-body interactions featuring a DFT surrogate crystal relaxer and a state-of-the-art property predictor.☆332Apr 7, 2025Updated last year
- Curated list of known efforts in collecting and/or curating of chemical/materials data☆24Dec 8, 2020Updated 5 years ago
- BERTOS: transformer for oxidation state prediction☆16Aug 21, 2026Updated last month
- Python package to interact with high-dimensional representations of the chemical elements☆52Updated this week
- Predict materials properties using only the composition information!☆133Apr 23, 2023Updated 3 years ago
- SevenNet - a graph neural network interatomic potential package supporting efficient multi-GPU parallel molecular dynamics simulations.☆275Updated this week
- Deploy open-source AI quickly and easily - Special Bonus Offer • AdRunpod Hub is built for open source. One-click deployment and autoscaling endpoints without provisioning your own infrastructure.
- A Benchmarking Framework for Crystal GNNs☆22Jan 3, 2024Updated 2 years ago
- A python library for calculating materials properties from the PES☆157Updated 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
- Vote on whether you think predicted crystal structures could be synthesised☆18Jul 29, 2024Updated 2 years ago
- Python package to aid materials design and informatics☆143Sep 29, 2026Updated last week
- pymatgen-analysis-alloys is an add-on package for pymatgen intended to contain useful classes for describing alloy systems and analyzing …☆19Apr 24, 2026Updated 5 months ago
- Crystal graph convolutional neural networks for predicting material properties.☆894Sep 6, 2021Updated 5 years ago
- MatterSim: A deep learning atomistic model across elements, temperatures and pressures.☆601Aug 20, 2026Updated last month
- Automatic generation of crystal structure descriptions.☆142Jun 15, 2026Updated 3 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.
- Online resource for a practical course in machine learning for materials research at Imperial College London (MATE70026)☆168Feb 7, 2026Updated 8 months ago
- atomate2 is a library of computational materials science workflows☆352Oct 2, 2026Updated last week
- ORB forcefield models from Orbital Materials☆622Sep 26, 2026Updated last week
- A lightweight python package for reading and writing VASP ML_AB files☆46Feb 24, 2025Updated last year
- NequIP is a code for building E(3)-equivariant interatomic potentials☆969Sep 30, 2026Updated last week
- Generative materials benchmarking metrics, inspired by guacamol and CDVAE.☆41Jun 1, 2024Updated 2 years ago
- A Large Language Model of the CIF format for Crystal Structure Generation☆167Mar 16, 2026Updated 6 months ago