Neural network force fields for simple metals and semiconductors: construction and application to the calculation of phonons and melting temperatures
We present a practical procedure to obtain reliable and unbiased neural network based force fields for solids. Training and test sets are efficiently generated from global structural prediction runs, at the same time assuring the structural variety and importance of sampling the relevant regions of...
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Veröffentlicht in: | Physical chemistry chemical physics : PCCP 2019-03, Vol.21 (12), p.656-6516 |
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Sprache: | eng |
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