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5 search results found

Atomate2 ⭐ 112

atomate2 is a library of computational materials science workflows

MatID is a python package for identifying and analyzing atomistic systems based on their structure. MatID is designed to help researchers in the automated analysis and labeling of atomistic datasets.

Aiida Fleur ⭐ 13

Package containing the AiiDA-FLEUR plugin(s) and some workflows for the FLEUR program (www.flapw.de) implementing DFT methods. This is a JuDFT effort see (www.judft.de).

The High-Throughput Toolkit (httk) is a toolkit for preparing and running calculations, analyzing the results, and storing the results and outcome in a global and/or in a personalized database.

Aiida Jutools ⭐ 5

Tools for simplifying daily work with the AiiDA workflow engine

1-5 of 5 search results

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