Exploring the configuration space of elemental carbon with empirical and machine learned interatomic potentials
Abstract We demonstrate how the many-body potential energy landscape of carbon can be explored with the nested sampling algorithm, allowing for the calculation of its pressure-temperature phase diagram. We compare four interatomic potential models: Tersoff, EDIP, GAP-20 and its recently updated vers...
| Main Authors: | , , , |
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| Format: | Article |
| Language: | English |
| Published: |
Nature Portfolio
2023-07-01
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| Series: | npj Computational Materials |
| Online Access: | https://doi.org/10.1038/s41524-023-01081-w |