ssub_formula_energy dataset

Source: https://github.com/wolverton-research-group/qmpy/blob/master/qmpy/data/thermodata/ssub.dat <br> <br> import pandas as pd df=pd.read_csv('ssub.dat',sep=' ',header=None) df.columns=['formula','formula_energy'] <br> df=df.sort_values('formula_energy', ascending=True).drop_duplicates('formula').sort_index() df=df.sample(frac=1) df['id']=df.index <br> from jarvis.db.jsonutils import dumpjson #for jarvis-tools mem=[] for i,ii in df.iterrows(): info={} info['id']=ii['id'] info['formula_energy']=ii['formula_energy'] info['formula']=ii['formula'] mem.append(info) dumpjson(filename='ssub.json',data=mem) <br> !zip ssub.json.zip ssub.json