VASP ingestor

By Kat Nykiel1; Alejandro Strachan1

1. Purdue University

Convert an atomate2 TaskDocument of VASP data to an interpretable set of features

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Version 1.2.1 - published on 05 Feb 2024

doi:10.21981/GH91-5B87 cite this

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Abstract

The purpose of this Sim2L is to obtain relevant features from density functional theory calculations to establish a clear methodology of how these features were derived. This is in accordance with FAIR data principles, which promote Findable, Accessible, Interoperable, and Reusable data.

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Researchers should cite this work as follows:

  • Kat Nykiel, Alejandro Strachan (2024), "VASP ingestor," https://nanohub.org/resources/vaspingestor. (DOI: 10.21981/GH91-5B87).

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