A transferrable machine learning interatomic potential for nanoporous carbon nitride nanosheets
Published: 4 April 2024| Version 1 | DOI: 10.17632/jrhww36ccv.1
Contributor:
Bohayra MortazaviDescription
The "P.mtp" is the trained MTP, in which atomic types of 1, 2 and 3, refer to: C, N and H, respectively, in the LAMMPS input-data. The "Light_P.mtp" is a MTP with a lower computational cost, which can be used for the large scale calculations at high temperatures. The "Train.cfg" and "Train.xyz" are the complete dataset in the "cfg" and "xyz" formats. In the "cfg" format, the atomic types of 1, 6 and 7, refer respectively to, H, C and N.
Files
Institutions
Leibniz Universitat Hannover Gottfried Wilhelm Leibniz Bibliothek
Categories
Machine Learning
Funding
Deutsche Forschungsgemeinschaft
EXC 2122