ML at Different Temperatures and Database Sample Clauses

ML at Different Temperatures and Database. Density‌ The transferability of any classical potentials or forces fields are a focused topic. Specif- ically for ML force calculation scheme, the transferability of the teaching database gen- erated from different simulation projects or even under different chemical or mechanical conditions, is of importance in practical applications. To explore this point with this current force calculation scheme, the force accuracy was cross-validated with two inde- pendent databases collected from MD trajectory run at temperatures of 1000 K and 2500 K, respectively.
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