Universal potentials and corresponding data sets for metal clusters

These potentials (*.pb) have been constructed using the data sets including the boxes, structural coordinates, energies and atomic forces of metal clusters, where the data sets have been generated using the concurrent learning workflow. For each metal cluster system, including pure metal clusters and alloys, the sample ensemble is maintained under NVT conditions with a temperature range spanning from approximately 50.0K to 1500 K. The system sizes encompass a range from small clusters to surfaces and bulk structures, which are subjected to periodic boundary conditions. In the case of alloys, the explorations are conducted throughout the entire concentration space, with each species varying in composition from 0 to 1.

This dataset is maintained in AI2DB, you can access it via https://ai2db.ikkem.com/dynacat