Research data for "Exploring the energy landscape of aluminas through machine learning interatomic potential"

This dataset supports the paper "Exploring the energy landscape of aluminas through machine learning interatomic potential". The paper is online here:

The following folders are provided:

classical_potential_files: Contains all the empirical potentials used in this study.

crystal_structure_file: Contains structural files of aluminas with various crystal structures, which can be distinguished by their respective filenames. Configurations of alumina with partially occupied cation sites can be obtained from the references provided in the supplementary materials of our article.

lowest_E-config: The files named poscar_{0..19} represent the 20 structure files identified through our developed structural search workflow in conjunction with the final NEP of Aluminas. These structures exhibit different distributions of Al cation occupancy sites. The suffix numbers in the file names indicate that these 20 structures are arranged in ascending order based on their corresponding energy values after structural relaxation using the NEP. In other words, poscar_0, after structural optimization, has the lowest energy among these 20 configurations. Additionally, we have included the CIF files for the crystal structures with partial occupancies provided by the Smrcok model in this folder.

the_final-dataset_alumina: This folder contains all the relevant files for training the final NEP of Aluminas, including the final training dataset named train.xyz, the training parameter file nep.in, and log files. The file nep.txt refers to the final NEP of Aluminas. 

various_test-datasets: This folder provides all the test datasets used for testing the final NEP of Aluminas. We have categorized them into four types based on composition: clusters, amorphous structures, crystals, and datasets with physically unallowed configurations that exhibit nearest-neighbor cation occupancy according to the Smrcok model.

Additionally, for ease of retrieval, we have placed the file for the final NEP of aluminas in the main directory and named it nep_3335.txt, where the suffix indicates that the final training dataset train.xyz contains 3,335 structures. This file is identical to the file named nep.txt located in the folder the_final-dataset_alumina.