Molecular Models
Predicting Molecular Geometry
Noncovalent Attractions in Biomolecules
Chemical Shift: Internal References and Solvent Effects
Molecular Geometry and Dipole Moments
Molecules with Multiple Chiral Centers
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Dávid Péter Kovács1, J Harry Moore1,2, Nicholas J Browning3
1Engineering Laboratory, University of Cambridge, Cambridge CB2 1PZ, U.K.
我们开发了MACE-OFF, 一种用于有机分子的新型机器学习力场. 它在预测分子性质和动态方面达到很高的准确性,使得第一原理模拟能够得到更广泛的应用.
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