NNP for GrBP5: pretrained model weights, training data and input training configuration
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资源简介：
NequIP neural network potential for GrBP5 peptides on HOPG. The compressed folder contains the training configuration file ("training_configuration.yaml"), the weights of the pre-trained and deployed model ("deployed_best_model.pth"), the full training log, and the dataset used for training ("training_dataset.extxyz"). The dataset consists of positions, forces and energies from 1156 DFT single point calculations (carried out in VASP using the optB86b-vdW functional). The model was trained using NequIP version 0.6.0
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Zenodo创建时间：
2026-06-16
