Computational Materials Science

This dataset is a collection of radiation-tolerant materials for training machine-learning models.

1. List of all 5329 ABO3 perovskite-type oxides (Microsoft Excel Worksheet (.xlsx)) 2. List of all 675 ABO3 perovskite-type oxides used in this study (Microsoft Excel Worksheet (.xlsx))

These structural coordinates for Fig. 5a-c, Fig. 6, and Fig. 8

Artificial neural network model and cluster expansion models developed for exchange moves in Ag, Cu, Ni, Pd and Pt. Decision tree driven construction of rate constant models: Identifying the “top-N” environment atoms that influence surface diffusion barriers in Ag, Cu, Ni, Pd and Pt Sandip Sawarkar and Abhijit Chatterjee* Department of Chemical Engineering, Indian Institute of Technology Bombay, Mumbai 400076, India *Email: abhijit@che.iitb.ac.in

All data presented in the article have been uploaded here.

MOOSE input files for the manuscript: 'The effects of introducing elasticity using different interpolation schemes to the grand potential phase field model' The study focuses on the coupling between the grand potential model and two different elastic schemes, which are the Khachaturyan's scheme (KHS) and the Voight-Taylor's scheme (VTS), as well as their effect on interfacial energy and microstructure evolution.

Specific heat capacity; (b) thermal conductivity; (c) specific volume; and (d) Young's modulus.

These are OUTCAR files of VASP runned optimisations that carry information of coordinates, methodology of systems discussed in the article.

The raw/processed data for Fig. 2 in our manuscript.

21 features of Curie temperature of perovskite materials