An evaluation framework for machine learning models simulating high-throughput materials discovery.
β249Aug 31, 2026Updated this week
Alternatives and similar repositories for matbench-discovery
Users that are interested in matbench-discovery are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- A python library for calculating materials properties from the PESβ150Updated this week
- π [NeurIPS '25 Spotlight] Fair and transparent benchmark of machine learning interatomic potentials (MLIPs), beyond basic error metrics β¦β105Jul 2, 2026Updated 2 months ago
- SevenNet - a graph neural network interatomic potential package supporting efficient multi-GPU parallel molecular dynamics simulations.β270Jul 22, 2026Updated last month
- Pretrained universal neural network potential for charge-informed atomistic modeling https://chgnet.lbl.govβ402Feb 19, 2026Updated 6 months ago
- Graph deep learning library for materialsβ569Aug 25, 2026Updated last week
- Simple, predictable pricing with DigitalOcean hosting β’ AdAlways know what you'll pay with monthly caps and flat pricing. Enterprise-grade infrastructure trusted by 600k+ customers.
- atomate2 is a library of computational materials science workflowsβ343Updated this week
- GRACE models and gracemaker (as implemented in TensorPotential package)β106Aug 26, 2026Updated last week
- Torch-native, batchable, atomistic simulations.β488Aug 21, 2026Updated last week
- A toolkit for visualizations in materials informatics.β332Aug 23, 2026Updated last week
- ORB forcefield models from Orbital Materialsβ615Aug 7, 2026Updated 3 weeks ago
- Code for automated fitting of machine learned interatomic potentials.β158Aug 24, 2026Updated last week
- Heat-conductivity benchmark test for foundational machine-learning potentialsβ30Jun 28, 2026Updated 2 months ago
- MatterSim: A deep learning atomistic model across elements, temperatures and pressures.β591Aug 20, 2026Updated last week
- MACE - Fast and accurate machine learning interatomic potentials with higher order equivariant message passing.β1,336Updated this week
- Proton VPN Special Offer - Get 70% off β’ AdSpecial partner offer. Trusted by over 100 million users worldwide. Tested, Approved and Recommended by Experts.
- Compute neighbor lists for atomistic systemsβ85Updated this week
- Interactive browser visualizations for materials science: crystal structures/molecules, trajectories, convex hulls, phase diagrams, Fermiβ¦β358Updated this week
- Alchemical machine learning interatomic potentialsβ38Nov 8, 2024Updated last year
- quacc is a flexible platform for computational materials science and quantum chemistry that is built for the big data era.β284Updated this week
- Phonons from ML force fieldsβ24Mar 22, 2026Updated 5 months ago
- Quick Uncertainty and Entropy via STructural Similarityβ66Apr 1, 2026Updated 5 months ago
- [ICML'26] Phonon fine-tuning (PFT) and [NeurIPS'25 AI4Mat] Nequix: Training a foundation model for materials on a budgetβ76Apr 5, 2026Updated 4 months ago
- Machine-Learned Interatomic Potential eXploration (mlipx) is designed at BASF for evaluating machine-learned interatomic potentials (MLIPβ¦β106Jan 28, 2026Updated 7 months ago
- Library for Crystal Symmetry in Rustβ77Updated this week
- Managed Kubernetes at scale on DigitalOcean β’ AdDigitalOcean Kubernetes includes the control plane, bandwidth allowance, container registry, automatic updates, and more for free.
- train and use graph-based ML models of potential energy surfacesβ129Jul 13, 2026Updated last month
- DistMLIP: A Distributed Inference Library for Fast, Large Scale Atomistic Simulationβ98Sep 20, 2025Updated 11 months ago
- CatBench - Benchmark Framework of Machine Learning Interatomic Potentials in Adsorption Energy Predictionsβ59Jul 29, 2026Updated last month
- π A ranked list of awesome atomistic machine learning projects βοΈπ§¬π.β718Updated this week
- EquiformerV3: Scaling Efficient, Expressive, and General SE(3)-Equivariant Graph Attention Transformersβ119Apr 17, 2026Updated 4 months ago
- Evaluation of universal machine learning force-fields https://doi.org/10.1021/acsmaterialslett.5c00093β14Jul 8, 2025Updated last year
- A foundational potential energy dataset for materialsβ59Aug 4, 2026Updated 3 weeks ago
- Matbench: Benchmarks for materials science property predictionβ216Aug 20, 2024Updated 2 years ago
- MACE foundation models (MP, OMAT, mh-1)β301Aug 26, 2026Updated last week
- Wordpress hosting with auto-scaling - Free Trial Offer β’ AdFully Managed hosting for WordPress and WooCommerce businesses that need reliable, auto-scalable performance. Cloudways SafeUpdates now available.
- FAIR Chemistry's library of machine learning methods for chemistryβ2,236Updated this week
- NequIP is a code for building E(3)-equivariant interatomic potentialsβ958Updated this week
- pytorch implementation of dftd2 & dftd3 (not actively maintained)β108Aug 25, 2026Updated last week
- β18Feb 26, 2026Updated 6 months ago
- Tools for machine learnt interatomic potentialsβ51Aug 26, 2026Updated last week
- Defect analysis modules for pymatgenβ66Updated this week
- jobflow-remote is a Python package to run jobflow workflows on remote resources.β40Updated this week