A transferrable machine learning interatomic potential for nanoporous carbon nitride nanosheets

Published: 4 April 2024| Version 1 | DOI: 10.17632/jrhww36ccv.1
Contributor:
Bohayra Mortazavi

Description

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.

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Institutions

Leibniz Universitat Hannover Gottfried Wilhelm Leibniz Bibliothek

Categories

Machine Learning

Funding

Deutsche Forschungsgemeinschaft

EXC 2122

Licence