index,role,atom,element,axis,LDA_eV_A,PBE_eV_A,DeePKS_eV_A
0,training,0,O,x,-0.8087841655,-0.6117305043,-0.6091473344
0,training,0,O,y,-1.0444612141,-0.7902486207,-0.7866153235
0,training,0,O,z,0.0,0.0,0.0
0,training,1,H,x,1.0850870456,0.7955033791,0.7984148197
0,training,1,H,y,-0.0049300591,0.0159519219,0.0108242777
0,training,1,H,z,0.0,0.0,0.0
0,training,2,H,x,-0.2763028801,-0.1837728748,-0.1892674853
0,training,2,H,y,1.0493912732,0.7742966988,0.7757910458
0,training,2,H,z,0.0,0.0,0.0
1,training,0,O,x,-2.0449464903,-1.8009729669,-1.8362090886
1,training,0,O,y,-0.3086022915,-0.0580673717,-0.0467347246
1,training,0,O,z,0.0,0.0,0.0
1,training,1,H,x,2.3805492192,2.0649818535,2.0969578301
1,training,1,H,y,-0.2244939629,-0.2092641482,-0.2085379696
1,training,1,H,z,0.0,0.0,0.0
1,training,2,H,x,-0.3356027289,-0.2640088866,-0.2607487416
1,training,2,H,y,0.5330962544,0.2673315199,0.2552726942
1,training,2,H,z,0.0,0.0,0.0
2,training,0,O,x,0.3346411945,0.4850088108,0.5210318601
2,training,0,O,y,-1.8107619851,-1.5540364473,-1.5584686979
2,training,0,O,z,0.0,0.0,0.0
2,training,1,H,x,-0.0522706736,-0.317153931,-0.3373001929
2,training,1,H,y,0.1957243356,0.2220129876,0.2112691115
2,training,1,H,z,0.0,0.0,0.0
2,training,2,H,x,-0.2823705209,-0.1678548798,-0.1837316672
2,training,2,H,y,1.6150376496,1.3320234597,1.3471995864
2,training,2,H,z,0.0,0.0,0.0
3,training,0,O,x,0.787328085,0.9370323891,0.9685310285
3,training,0,O,y,-0.1970941615,0.0304794886,0.0548442637
3,training,0,O,z,0.0,0.0,0.0
3,training,1,H,x,-0.8955160575,-1.1356535355,-1.1643118759
3,training,1,H,y,0.121401366,0.1438423218,0.1365736189
3,training,1,H,z,0.0,0.0,0.0
3,training,2,H,x,0.1081879725,0.1986211463,0.1957808474
3,training,2,H,y,0.0756927956,-0.1743218104,-0.1914178827
3,training,2,H,z,0.0,0.0,0.0
4,training,0,O,x,-1.9170835677,-1.7335863141,-1.7392681596
4,training,0,O,y,0.7425550372,0.9134671374,0.9728038292
4,training,0,O,z,0.0,0.0,0.0
4,training,1,H,x,1.0002562029,0.707793628,0.716330659
4,training,1,H,y,0.4698828544,0.5039535286,0.4860936418
4,training,1,H,z,0.0,0.0,0.0
4,training,2,H,x,0.9168273648,1.0257926862,1.0229375005
4,training,2,H,y,-1.2124378916,-1.417420666,-1.4588974709
4,training,2,H,z,0.0,0.0,0.0
5,training,0,O,x,-2.5842218969,-2.373060514,-2.4025565304
5,training,0,O,y,-1.7372509256,-1.4856470985,-1.484593631
5,training,0,O,z,0.0,0.0,0.0
5,training,1,H,x,2.8759071454,2.5445529886,2.5904750911
5,training,1,H,y,0.2012531071,0.2297767356,0.2172648717
5,training,1,H,z,0.0,0.0,0.0
5,training,2,H,x,-0.2916852485,-0.1714924746,-0.1879185608
5,training,2,H,y,1.5359978185,1.2558703629,1.2673287593
5,training,2,H,z,0.0,0.0,0.0
6,heldout,0,O,x,-0.6369268139,-0.4339490811,-0.431813905
6,heldout,0,O,y,0.465040857,0.6876092393,0.7198588391
6,heldout,0,O,z,0.0,0.0,0.0
6,heldout,1,H,x,0.5997287839,0.3229381912,0.3164064434
6,heldout,1,H,y,-0.0568542431,-0.0386872784,-0.0411892921
6,heldout,1,H,z,0.0,0.0,0.0
6,heldout,2,H,x,0.03719803,0.1110108899,0.1154074615
6,heldout,2,H,y,-0.4081866139,-0.6489219609,-0.678669547
6,heldout,2,H,z,0.0,0.0,0.0
7,heldout,0,O,x,1.0196892767,1.1601814308,1.2094282783
7,heldout,0,O,y,-2.3615157035,-2.0871376974,-2.1090791717
7,heldout,0,O,z,0.0,0.0,0.0
7,heldout,1,H,x,-0.5128694989,-0.7647132635,-0.7959386276
7,heldout,1,H,y,0.1230390766,0.1469705681,0.1381780679
7,heldout,1,H,z,0.0,0.0,0.0
7,heldout,2,H,x,-0.5068197778,-0.3954681673,-0.4134896507
7,heldout,2,H,y,2.2384766269,1.9401671293,1.9709011038
7,heldout,2,H,z,0.0,0.0,0.0