Published June 29, 2023 | Version v1
Dataset Open

Carbon configurations dataset generated in "A systematic approach to generating accurate neural network potentials: the case of carbon"

Authors/Creators

  • 1. Scuola Internazionale Superiore di Studi Avanzati, Trieste, Italy.; The Abdus Salam International Centre for Theoretical Physics, Trieste, Italy
  • 2. John A. Paulson School of Engineering and Applied Sciences, Harvard University, Cambridge, MA, USA; Scuola Internazionale Superiore di Studi Avanzati, Trieste, Italy
  • 3. Scuola Internazionale Superiore di Studi Avanzati, Trieste, Italy.
  • 4. Laboratoire de Physique de l'École Normale Supérieure, Université PSL, CNRS, Sorbonne Université, Université de Paris, Paris, France
  • 5. John A. Paulson School of Engineering and Applied Sciences, Harvard University, Cambridge, MA, USA; Department of Physics, Harvard University, Cambridge, MA, USA
  • 6. Scuola Internazionale Superiore di Studi Avanzati, Trieste, Italy; CNR-IOM DEMOCRITOS, Istituto Officina dei Materiali, Trieste, Italy.

Description

This dataset contains 60133 configurations of Carbon as generated in the paper "A systematic approach to generating accurate neural network potentials: the case of carbon". The configurations represent crystal structures containing only Carbon atoms, ranging from 16 to 200 atoms in the unit cell, with energy and forces calculated through density functional theory. Please refer to the original paper for more details about the generation procedure and simulation parameters.

The dataset consists of a compressed archive containing a single .xyz file with all configurations, with lattice and energy information contained in the comment line, and one line per atom with positions and forces. Lengths are in Angstroms and energies in eV.

Files

Files (67.3 MB)

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md5:d8e1ac8b0ba464266030201f9255da40
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Additional details

Related works

Is referenced by
Preprint: https://arxiv.org/abs/2305.11805 (URL)
Is supplement to
Journal article: 10.1038/s41524-021-00508-6 (DOI)