Datasets and codes supporting "Machine-Learning Bond-Order Potential for Exploring the Configuration Space of Carbon"

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.