Here we provide the following zipped to facilitate easy downloading.
Analysis.zip: Additional analysis scripts and minor datasets used to validate observable properties. ~11 MB
Speed.zip: The LAMMPS input for performing our speed tests for each MLIP. ~55 KB
The datasets are provided unzipped as the file size is quite large and only particular datasets may be of interest.
-
Datasets/: The database of datasets used in the benchmark with 3 splits. ~3.8 GB
Please note that the Zr-O dataset is derived from the referenced work by Waters et. al with permission.
- Waters, M. J.; Rondinelli, J. M. Benchmarking Structural Evolution Methods for Training of Machine Learned Interatomic Potentials. J. Phys.: Condens. Matter 2022, 34 (38), 385901