a learning thus far is a collection of scripts with the goal of machine learning DFT calculations of aluminum based systems. This includes aluminum doped and aluminum systems with defects.
Thus far the repo contains 2 scripts:
genfccal.py -> generates an initial perfect crystal of Al
gen_train_data.py -> generates configurations of doped-Al and defect-Al crystals depending on user configuration.
Example:
$ python gen_train_data.py -de 1 -do Ti 5 O 3 -n 100This generates 100 configurations of Al crystals with one defect, 5 Ti and 3 O dopant atoms.