Machine Learning Force Fields
نویسندگان
چکیده
منابع مشابه
Machine learning of accurate energy-conserving molecular force fields
Using conservation of energy-a fundamental property of closed classical and quantum mechanical systems-we develop an efficient gradient-domain machine learning (GDML) approach to construct accurate molecular force fields using a restricted number of samples from ab initio molecular dynamics (AIMD) trajectories. The GDML implementation is able to reproduce global potential energy surfaces of int...
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ژورنال
عنوان ژورنال: Chemical Reviews
سال: 2021
ISSN: 0009-2665,1520-6890
DOI: 10.1021/acs.chemrev.0c01111