materialsproject / matbenchLinks
Matbench: Benchmarks for materials science property prediction
☆166Updated last year
Alternatives and similar repositories for matbench
Users that are interested in matbench are comparing it to the libraries listed below
Sorting:
- An evaluation framework for machine learning models simulating high-throughput materials discovery.☆186Updated last week
- Atomistic Line Graph Neural Network https://scholar.google.com/citations?user=9Q-tNnwAAAAJ https://www.youtube.com/@dr_k_choudhary☆278Updated 3 weeks ago
- MACE foundation models (MP, OMAT, Matpes)☆146Updated this week
- A Large Language Model of the CIF format for Crystal Structure Generation☆124Updated 8 months ago
- SLICES: An Invertible, Invariant, and String-based Crystal Representation [2023, Nature Communications] MatterGPT, SLICES-PLUS☆116Updated 5 months ago
- The QMOF Database: A database of quantum-mechanical properties for metal-organic frameworks.☆148Updated 3 months ago
- MatDeepLearn, package for graph neural networks in materials chemistry☆196Updated 2 years ago
- FTCP code☆35Updated last year
- Workflow for creating and analyzing the Open Catalyst Dataset☆112Updated 7 months ago
- Unsupervised learning of atomic scale dynamics from molecular dynamics.☆81Updated 3 years ago
- SevenNet - a graph neural network interatomic potential package supporting efficient multi-GPU parallel molecular dynamics simulations.☆194Updated this week
- Official implementation of DeepDFT model☆82Updated 2 years ago
- Automatic generation of crystal structure descriptions.☆124Updated last week
- A collection of Nerual Network Models for chemistry☆157Updated this week
- Predict materials properties using only the composition information!☆109Updated 2 years ago
- ASAP is a package that can quickly analyze and visualize datasets of crystal or molecular structures.☆149Updated last year
- ☆223Updated last month
- Pretrained universal neural network potential for charge-informed atomistic modeling https://chgnet.lbl.gov☆327Updated 5 months ago
- A repository for implementing graph network models based on atomic structures.☆93Updated last year
- atomate2 is a library of computational materials science workflows☆243Updated this week
- An automatic engine for predicting materials properties.☆163Updated last year
- New API client for the Materials Project☆144Updated this week
- A toolkit for visualizations in materials informatics.☆274Updated last week
- BAMBOO (Bytedance AI Molecular BOOster) is an AI-driven machine learning force field designed for precise and efficient electrolyte simu…☆121Updated 4 months ago
- LAMMPS pair styles for NequIP and Allegro deep learning interatomic potentials☆50Updated this week
- A large scale benchmark of materials design methods: https://www.nature.com/articles/s41524-024-01259-w☆71Updated 2 weeks ago
- Machine Learning Interatomic Potential Predictions☆93Updated last year
- Composition-Conditioned Crystal GAN pytorch code☆43Updated 3 years ago
- 3-D Inorganic Crystal Structure Generation and Property Prediction via Representation Learning (JCIM 2020)☆41Updated 2 years ago
- Python package to aid materials design and informatics☆121Updated 2 weeks ago