NNP-ice-Cu(111)

<p>Nequip neural network potential for water molecules on Cu(111).</p><p>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).</p><p>The model was trained on torch version 1.13.1+rocm5.1.1, and Nequip version 0.6.0</p><p>&nbsp;</p>