Molecular dynamics is a method that uses Newton’s equations of motion to computationally simulate the time evolution of a set of interacting atoms. Such techniques are dependent on a description of ...
Fluid dynamics is the study of the motion of liquids, gases and plasmas. Flow is dependent on the intrinsic properties of the matter itself, such as compressibility, viscosity and density. Example ...
A Graph Neural Network (GNN) framework for learning molecular dynamics force fields directly from trajectory data. This repository implements a model inspired by the GNNFF architecture to predict ...
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