This folder contains structures and QuantumESPRESSO outputs used to build the interatomic potential and the finite temperature correction for metallic liquid hydrogen. The folder should contain 16 folders representing the different stages of the development of the potenial. These subfolders are:
1. *old-data-set*: this dataset is extracted from (Cheng et al, Nature 2020), under the same name. Please be ware that the calculation on structure 2118 did not converge (However it converges for a single point calculation), so it should be OMITTED!
1. *high-press*: this dataset contains structures extracted from trajectories at different pressures using single point caclculations
1. *640*: this dataset contains structures extracted from an NpT trajctory at P=640GPa and T=10000K using an early iteration of the ML potential trained on the previous datasets
1. *1120*: this dataset contains structures extracted from an NpT trajctory at P=1120GPa and T=10000K using the same potential as *640*
1. *1120-bis-rec*: this dataset contains structures extracted from an NpT trajctory at P=1120GPa and T=10000K using an early iteration of the ML potential trained on the previous datasets
1. *1240-rec*: this dataset contains structures extracted from an NpT trajctory at P=1240GPa and T=10000K using the same potential as *1120-bis-rec*
1. *1360-rec*: this dataset contains structures extracted from an NpT trajctory at P=1360GPa and T=10000K using the same potential as *1120-bis-rec*
1. *validation_restricted*: this dataset contains structures extracted from trajectories at different pressures using single point caclculations at T=10000K
1. *validation_restricted_30k*: this dataset contains structures extracted from trajectories at different pressures using single point caclculations at T=30000K
1. *gap_restricted_15k*: this dataset contains structures extracted from NVT trajctories at T=15000K using an early iteration of the ML potential trained on the previous datasets
1. *gap_restricted_20k*: this dataset contains structures extracted from NVT trajctories at T=30000K using an early iteration of the ML potential trained on the previous datasets
1. *low_npt*: this dataset contains structures extracted from NpT trajctories from single point calculations with emphasis on low atomic separations
1. *low_nvt*: this dataset contains structures extracted from NVT trajctories from single point calculations with emphasis on low atomic separations
1. *low_npt_ml_T*: this dataset contains structures extracted from NpT trajctories from ML potential including finite tempreature correction (based on the DOS) with emphasis on low atomic separations
1. *low_npt_ml_0*: this dataset contains structures extracted from NpT trajctories from ML potential with emphasis on low atomic separations
1. *npt_qe_0*: this dataset contains structures extracted from NpT trajctories from single point calculations