Training data and prediction results for predicting water diffusion in various polymers using MD-GAN
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Training data and prediction results for predicting water diffusion in various polymers using MD-GAN. MD trajectories used as input, MSDs calculated from MD, predicted MSDs, and diffusion coefficient values. MD trajectories were obtained from the following paper. Kojima, H.; Handa, K.; Yamada, K.; Matubayasi, N. Water Dissolved in a Variety of Polymers Studied by Molecular Dynamics Simulation and a Theory of Solutions. The Journal of Physical Chemistry B 2021, 125, 9357-9371.
创建时间：
2022-11-07
