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Found 2 papers, 1 papers with code
A complete description of thermodynamic stabilities of molecular crystals
Predictions of relative stabilities of (competing) molecular crystals are of great technological relevance, most notably for the pharmaceutical industry.
Materials Science Statistical Mechanics
Uncertainty estimation for molecular dynamics and sampling
Given the interpolative nature of these models, the reliability of predictions depends on the position in phase space, and it is crucial to obtain an estimate of the error that derives from the finite number of reference structures included during the training of the model.
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