Published April 4, 2024 | Version v1
Dataset Open

Dataset for CH GAP interatomic potential

Creators

  • 1. ROR icon Aalto University

Description

This is a dataset used to train general-purpose CH GAP interatomic potential [1].

The database contains the following entries:

  • Dimers of carbon and hydrogen
  • Trimers
  • "Soup" structures generated during iterative training
  • QM9[6] molecules augmented to C and H containing molecules only
  • Interactive molecules generated using active learning
  • a-C dataset from [2]
  • Bulk and surface carbon structures
  • CH structures geneated using high pressure 

Files

train_tagged.zip

Files (69.1 MB)

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Additional details

References

  • 1. R. Ibagimova and M. A. Caro, "GAP interatomic potential for C- and H-based systems". Zenodo, 2024. doi: 10.5281/zenodo.10925279.
  • 2. V.L. Deringer and G. Csányi. Phys. Rev. B 95, 094203 (2017).