AiiDA-TrainsPot introduces an automated workflow for training neural-network interatomic potentials via calibrated active learning on carbon allotropes and alloy phase transitions.
Feller, The role of databases in support of computa- tional chemistry calculations, Journal of Computational Chemistry17, 1571 (1996)
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AiiDA-TrainsPot: Towards automated training of neural-network interatomic potentials
AiiDA-TrainsPot introduces an automated workflow for training neural-network interatomic potentials via calibrated active learning on carbon allotropes and alloy phase transitions.