Open-Catalyst-Project

Open-Catalyst-Project's repositories

Open Catalyst Project's library of machine learning methods for catalysis

Language:PythonMIT631 23 167

Workflow for creating and analyzing the Open Catalyst Dataset

Language:PythonMIT87 9 14

Corresponding dataset and tools for the AdsorbML manuscript.

Language:Jupyter NotebookMIT31 7 3

Language:PythonMIT15 30

Tutorials on using OCP

Language:Jupyter Notebook9 5 2

Language:Jupyter NotebookMIT5 30

Language:PythonMIT3 30

quacc is a flexible platform for computational materials science and quantum chemistry that is built for the big data era.

Language:PythonBSD-3-Clause000