Published October 29, 2020 | Version v1
Dataset Open

Graph Neural Network for Metal Organic Framework Potential Energy Approximation

Authors/Creators

  • 1. Suny Binghamton

Description

Data set consists of 50,000 different configurations for the Metal Organic Framework (MOF) FIGXAU. Was generated by randomly modifying the positions of the atoms and doing an SCF relaxation on each configuration.

Files

FIGXAU.csv

Files (43.3 MB)

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md5:06eba1f09e36e344e46142360e183d89
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