遇见数据集

MD simulation data for training the T-NFF model

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NIAID Data Ecosystem2026-03-12 收录
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Data training the model in the paper - "Temperature-transferable coarse-graining of ionic liquids with dual graph convolutional neural networks". This is molecular dynamics data from 4 different temperatures - 300, 350, 450 and 500, of the ionic liquid 1-Butyl-3-methylimidazolium tetrafluoroborate. Data is acquired from LAMMPS simulations, more details available on the paper.

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2021-01-07
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