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license-image:https://img.shields.io/badge/license-GPL3.0-green.svg license-url:https://github.com/divelab/AIRS/blob/main/LICENSE contributing-image:https://img.shields.io/badge/contributions-welcome-brightgreen.svg?style=flat
ocp is the Open Catalyst Project's library of state-of-the-art machine learning algorithms for catalysis.
nablaDFT: Large-Scale Conformational Energy and Hamiltonian Prediction benchmark and dataset
This repository contains scripts and data files used in the creation of the SPICE dataset. It does not contain the dataset itself. That is available from Zenodo:
The main features of openmm/spice-dataset are: Datasets and Databases.
Open-source alternatives to openmm/spice-dataset include: deepmodeling/ais-square. divelab/airs — [license-image]:https://img.shields.io/badge/license-GPL3.0-green.svg [license-url]:https://github.com/divelab/AIRS/blo… facebookresearch/fairchem — ocp is the Open Catalyst Project's library of state-of-the-art machine learning algorithms for catalysis. jla-gardner/load-atoms — load-atoms is a Python package for Loading Open Access Datasets for Atomistic Materials Science (LOAD-AtoMS). See the… materials-consortia/optimade — The OPTIMADE Specification. airi-institute/nabladft — nablaDFT: Large-Scale Conformational Energy and Hamiltonian Prediction benchmark and dataset.
