NNP-ice-Cu(111)
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下载链接：
https://zenodo.org/record/10371801
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资源简介：
Nequip neural network potential for water molecules on Cu(111).
The compressed folder contains the training configuration file ("copper.yaml"), the weights of the pre-trained and deployed model ("best_model_cu_deployed.pth"), and the dataset used for training ("cu_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
创建时间：
2023-12-13
