Published February 2, 2023 | Version 1.0.1
Journal article Restricted

Linear Jacobi-Legendre expansion of the charge density for machine learning-accelerated electronic structure calculations

Authors/Creators

  • 1. Federal University of ABC (UFABC), and School of Physics and CRANN Institute, Trinity College Dublin
  • 2. School of Physics and CRANN Institute, Trinity College Dublin
  • 3. Ilum School of Science, CNPEM and Federal University of ABC (UFABC)

Description

This dataset contains DFT inputs and outputs consisting of POSCAR, CHGCAR and vasprun.xml files from the code VASP, scripts and code to generate the fingerprints using the Jacobi-Legendre many-body expansion of local atomic environments, machine learning trained models and related scripts to create CHGCAR files from machine learning models.

Notes

The files in this dataset can be used in conjunction with up-to-date code from the following GitHub repository: https://github.com/StefanoSanvitoGroup/MLdensity

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