Datasets and codes supporting "Machine-Learning Bond-Order Potential for Exploring the Configuration Space of Carbon"
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https://zenodo.org/record/14280613
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资源简介：
This provides the datasets and codes supporting "Machine-Learning Bond-Order Potential for Exploring the Configuration Space of Carbon".
MLBOP_trainer.tar.gz
The PyTorch implementation of MLBOP used for preprocessing and training.
training_data.tar.gz
The training dataset used for fitting MLBOP.
This includes the DFT-calculated properties of 52669 structures obtained with the PBE functional using VASP.
testing_data.tar.gz
The testing dataset including the DFT-calculated properties of 22663 structures.
toydata.tar.gz
The toy datasets of diamond, graphene, and simple cubic structures.
work_ace.tar.gz
The input script and log files of pacemaker used to train the Atomic Cluster Expansion on the training and toy dataset.
work_dp.tar.gz
The input script and log files of DeePMD-kit used to train the DeePMD on the training and toy dataset.
work_schnet.tar.gz
The source codes implemented in Pytorch Geometric used for training SchNet on the training dataset.
创建时间：
2024-12-09
