janosh / matbench-discoveryLinks
An evaluation framework for machine learning models simulating high-throughput materials discovery.
☆203Updated 3 weeks ago
Alternatives and similar repositories for matbench-discovery
Users that are interested in matbench-discovery are comparing it to the libraries listed below
Sorting:
- SevenNet - a graph neural network interatomic potential package supporting efficient multi-GPU parallel molecular dynamics simulations.☆208Updated last week
- MACE foundation models (MP, OMAT, Matpes)☆181Updated last month
- Matbench: Benchmarks for materials science property prediction☆179Updated last year
- A Large Language Model of the CIF format for Crystal Structure Generation☆143Updated 2 months ago
- atomate2 is a library of computational materials science workflows☆260Updated this week
- Code for automated fitting of machine learned interatomic potentials.☆133Updated last week
- A toolkit for visualizations in materials informatics.☆289Updated last month
- Pretrained universal neural network potential for charge-informed atomistic modeling https://chgnet.lbl.gov☆350Updated last month
- train and use graph-based ML models of potential energy surfaces☆117Updated last week
- GRACE models and gracemaker (as implemented in TensorPotential package)☆77Updated last week
- An E(3) equivariant Graph Neural Network for predicting electronic Hamiltonian matrix☆147Updated last week
- LAMMPS pair styles for NequIP and Allegro deep learning interatomic potentials☆59Updated 3 months ago
- Atomistic Line Graph Neural Network https://scholar.google.com/citations?user=9Q-tNnwAAAAJ https://www.youtube.com/@dr_k_choudhary☆292Updated 4 months ago
- [npj Comp. Mat.] Higher-order equivariant neural networks for charge density prediction in materials☆69Updated 10 months ago
- A collection of Neural Network Models for chemistry☆175Updated 2 weeks ago
- SLICES: An Invertible, Invariant, and String-based Crystal Representation [2023, Nature Communications] MatterGPT, SLICES-PLUS☆130Updated 2 months ago
- ☆110Updated last week
- Official implementation of DeepDFT model☆85Updated 2 years ago
- A repository for implementing graph network models based on atomic structures.☆99Updated last year
- Torch-native, batchable, atomistic simulations.☆390Updated last week
- scalable molecular simulation☆138Updated 2 months ago
- A python library for calculating materials properties from the PES☆128Updated last week
- ASAP is a package that can quickly analyze and visualize datasets of crystal or molecular structures.☆152Updated last year
- The QMOF Database: A database of quantum-mechanical properties for metal-organic frameworks.☆157Updated last month
- Workflow for creating and analyzing the Open Catalyst Dataset☆122Updated 10 months ago
- Space Group Informed Transformer for Crystalline Materials Generation☆128Updated 5 months ago
- This add-on to pymatgen provides tools for analyzing diffusion in materials.☆131Updated last week
- ☆269Updated last month
- A Python software package for saddle point optimization and minimization of atomic systems.☆123Updated 3 months ago
- A foundational potential energy dataset for materials☆49Updated 3 weeks ago