Interstitial: post - deepmodeling/dpgen GitHub Wiki

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

result.json

{
    "task.000000": [1.137  -297.162 -298.299],
    "task.000001": [1.600  -296.699 -298.299],
    ...
}

result.out

conf_dir: confs/mp-100/interstitial_00
Insert_ele-Struct: Inter_E(eV)  E(eV) equi_E(eV)
task.000000:   1.137  -297.162 -298.299
task.000001:   1.600  -296.699 -298.299