Open-Catalyst-Project

Open-Catalyst-Project's repositories

Workflow for creating and analyzing the Open Catalyst Dataset

Language:PythonMIT106 10 16

Corresponding dataset and tools for the AdsorbML manuscript.

Language:Jupyter NotebookMIT40 8 4

Language:PythonMIT14 30

Language:Jupyter NotebookMIT14 50

Tutorials on using OCP

Language:Jupyter Notebook10 4 3

Language:PythonMIT5 4 1

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Parsers and algorithms for computational chemistry logfiles

Language:PythonBSD-3-Clause000

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

Language:PythonBSD-3-Clause000