THE accurate measurement of crystal density has recently acquired increased importance, since it is necessary to know this quantity in order to use X-ray methods for determining the molecular weights ...
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Machine learning workflow enables faster, more reliable organic crystal structure prediction
Results revealed that the probability of success increases with a higher space group threshold and a smaller density tolerance window. For 80% of the tested compounds, SPaDe-CSP successfully predicted ...
SPaDe-CSP first predicts most probable space groups and crystal densities using machine learning and then employs an efficient neural network potential for structure refinement. Prediction of crystal ...
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