DeepMD-format dataset derived from VASP AIMD simulations of Carbon Dioxide/ Acetylene in Covalent Organic Framework
收藏官方服务：
资源简介：
The Five dataset is orginally generated from VASP ,the training, validation, testing all are from VASP AIMD converted into deepmd purpose the ratio of these are 80% for training 10% for validation the rest for the testing. DeepMD_TS_one is for the CI-NEB calculation for single gas diffusion energy surface then the added data is compensating one for making trained model cover more cofiguration for ML-model.
提供机构：
Zenodo创建时间：
2026-09-29
