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High-temperature multi-element 2021 (HME21) dataset

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posted on 2022-04-28, 05:04 authored by So TakamotoSo Takamoto, Chikashi Shinagawa, Daisuke Motoki, Kosuke Nakago, Wenwen Li, Iori Kurata, Taku Watanabe, Yoshihiro Yayama, Hiroki Iriguchi, Yusuke Asano, Tasuku Onodera, Takafumi Ishii, Takao Kudo, Hideki Ono, Ryohto Sawada, Ryuichiro Ishitani, Marc Ong, Taiki Yamaguchi, Toshiki Kataoka, Akihide Hayashi, Nontawat Charoenphakdee, Takeshi Ibuka

HME21 is the atomic structure dataset aimed for the neural network potential development. It was created in the development of PFP, a universal neural network potential for material discovery [1].

It contains multiple elements in a single structure and was sampled through a high-temperature molecular dynamics simulation. There are a total of 37 elements in the HME21 dataset, i.e., H, Li, C, N, O, F, Na, Mg, Al, Si, P, S, Cl, K, Ca, Sc, Ti, V, Cr, Mn, Fe, Co, Ni, Cu, Zn, Mo, Ru, Rh, Pd, Ag, In, Sn, Ba, Ir, Pt, Au, and Pb.

They are calculated by Spin-polarized DFT calculations using PBE exchange-correlation functional implemented in VASP [2] version 5.4.4. All structures are under periodic boundary conditions.

For the details of DFT calculation conditions and structure sampling method, please see the reference [1].

Please cite the reference [1] if you use this dataset.


HME21 consists of three files with extxyz format:

  • 19956 structures
  • 2498 structures
  • 2495 structures

The structures were randomly split into training, validation, and test sub-datasets at a ratio of 8:1:1. They are used as training, validation, and test dataset for the benchmark of neural network potentials [1].

The target values are energy and atomic forces. The energy is shifted such that the energy of a single atom located in a vacuum becomes zero. The length is in angstroms (10^−10 m), and the energy is in electronvolts (eV). For supplementary, vasp_shift_energies.json which corresponds to the reference energy of single atom for each element is also included.


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