Vacancy: post - deepmodeling/dpgen GitHub Wiki

For Vacancy, we need to calculate the energy difference between a crystal structure with and without a vacancy. The examples of the output files result.json in json format and result.out in txt format are given below.

result.json

{
    "task.000000": [2.137  -296.162 -298.299],
    "task.000001": [1.500  -296.799 -298.299],
    ...
}

result.out

conf_dir: confs/mp-100/vacancy_00
Structure: 	Vac_E(eV)  E(eV) equi_E(eV)
task.000000:   2.137  -296.162 -298.299
task.000001:   1.500  -296.799 -298.299