NNP-ice-Au(111)
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资源简介：
Nequip neural network potential for water molecules on Au(111). The compressed folder contains the training configuration file ("gold.yaml"), the weights of the pre-trained and deployed model ("best_model_au_deployed.pth"), and the dataset used for training ("au_water_DFT_dataset.extxyz"). The dataset consists of positions, forces and energies from 1850 DFT single point calculations (carried out in VASP using the optB86b-vdW functional). The model was trained on torch version 1.13.1+rocm5.1.1, and Nequip version 0.6.0
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Zenodo创建时间：
2023-12-13
