In the following we will describe the published data for the publication with DOI: 

The directory structures contains: 
- The test_perfect.xyz test strcutures for benchmarking interatomic potentials for stoichiometric alumina 
- The test.xyz test strcutures for benchmarking interatomic potentials for non-stoichiometric alumina 
- The train.xyz structures that were used for training the the NequIP potentials
- The validation.xyz strucutures that were used as validation dataset in the training of the NequIP potentials

The directory potential files contains all the potentials that were used and presented in the publication.

The directory includes all the different potential settings for the MD single point calculations that were performed to benchmark the interatomic calculations. The in_run_potential_test.lmp file 
relies on this includes. For redoing our calculations you just have to replace the name of the corresponding includes to the one of the potential you would like to use. 

Furthermore, there is the am_Al2O3_stress.yaml file, which is the file used for training the default NequIP potential. How to train NequIP potentials please see https://github.com/mir-group/nequip.

Last but not least the in_run file that was used with the Fortran code KISSMD (https://cmse.postech.ac.kr/home_2nnmeam)to benchmark the 2NN-MEAM+QeQ potential.