materialsproject / matbenchLinks
Matbench: Benchmarks for materials science property prediction
☆179Updated 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.☆203Updated 3 weeks ago
- SLICES: An Invertible, Invariant, and String-based Crystal Representation [2023, Nature Communications] MatterGPT, SLICES-PLUS☆130Updated 2 months ago
- A Large Language Model of the CIF format for Crystal Structure Generation☆143Updated 2 months ago
- SevenNet - a graph neural network interatomic potential package supporting efficient multi-GPU parallel molecular dynamics simulations.☆208Updated last week
- The QMOF Database: A database of quantum-mechanical properties for metal-organic frameworks.☆157Updated last month
- MACE foundation models (MP, OMAT, Matpes)☆181Updated last month
- Atomistic Line Graph Neural Network https://scholar.google.com/citations?user=9Q-tNnwAAAAJ https://www.youtube.com/@dr_k_choudhary☆292Updated 3 months ago
- MatDeepLearn, package for graph neural networks in materials chemistry☆200Updated 2 years ago
- Official implementation of DeepDFT model☆85Updated 2 years ago
- A collection of Neural Network Models for chemistry☆173Updated last week
- BAMBOO (Bytedance AI Molecular BOOster) is an AI-driven machine learning force field designed for precise and efficient electrolyte simu…☆137Updated last month
- Workflow for creating and analyzing the Open Catalyst Dataset☆122Updated 10 months ago
- Automatic generation of crystal structure descriptions.☆126Updated last week
- A toolkit for visualizations in materials informatics.☆288Updated last month
- FTCP code☆35Updated 2 years ago
- Code for automated fitting of machine learned interatomic potentials.☆133Updated last week
- DenseGNN: universal and scalable deeper graph neural networks for high-performance property prediction in crystals and molecules☆28Updated 11 months ago
- Python package to aid materials design and informatics☆128Updated 3 weeks ago
- An automatic engine for predicting materials properties.☆169Updated 2 years ago
- Pretrained universal neural network potential for charge-informed atomistic modeling https://chgnet.lbl.gov☆350Updated last month
- atomate2 is a library of computational materials science workflows☆260Updated this week
- LAMMPS pair styles for NequIP and Allegro deep learning interatomic potentials☆59Updated 3 months ago
- A large scale benchmark of materials design methods: https://www.nature.com/articles/s41524-024-01259-w☆72Updated last month
- A repository for implementing graph network models based on atomic structures.☆99Updated last year
- Predict materials properties using only the composition information!☆118Updated 2 years ago
- Unsupervised learning of atomic scale dynamics from molecular dynamics.☆84Updated 4 years ago
- Universal Transfer Learning in Porous Materials, including MOFs.☆114Updated last year
- New API client for the Materials Project☆152Updated this week
- [npj Comp. Mat.] Higher-order equivariant neural networks for charge density prediction in materials☆69Updated 10 months ago
- a package for developing machine learning-based chemically accurate energy and density functional models☆117Updated 7 months ago