Publication date: Apr 05, 2023
Alloys composed of several elements in roughly equimolar composition, often referred to as high-entropy alloys, have long been of interest for their thermodynamics and peculiar mechanical properties, and more recently for their potential application in catalysis. They are a considerable challenge to traditional atomistic modeling, and also to data-driven potentials that for the most part have memory footprint, computational effort and data requirements which scale poorly with the number of elements included. We apply a recently proposed scheme to compress chemical information in a lower-dimensional space, which reduces dramatically the cost of the model with negligible loss of accuracy, to build a potential that can describe 25 d-block transition metals. The model shows semi-quantitative accuracy for prototypical alloys and is remarkably stable when extrapolating to structures outside its training set. In this record, we provide a dataset containing 25,000 structures utilized for fitting the aforementioned potential, with a focus on 25 d-block transition metals, excluding Tc, Cd, Re, Os and Hg.
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|This README describes the HEA25 dataset containing VASP outputs (HEA25.tar.gz), XYZ snapshots (HEA25.extxyz), and a Chemiscope file (HEA25.chemiscope.json.gz).
|an XYZ format data file containing the complete dataset of approximately 25,000 structures, consisting of FCC and BCC configurations for 25 d-group elements, accompanied by their respective energies, forces, and stress tensors computed using VASP.
MD5md5:1813e7b8b6974c3abbd18e1c33df65f1Visualize on Chemiscope
|a data file that can be used to generate an interactive visualization of the training data and can be loaded on http://chemiscope.org.
|an archive containing some of the raw output files obtained during the calculations of the HEA25 dataset.