Cut formation energies further

examples/load_materials/example.py

@@ -4,7 +4,7 @@
 def main():
 
     # Load data
-    X, y = datasets.load('oqdm_formation')
+    X, y = datasets.load('oqmd_formation')
 
     print(X)
     print(y)

setup.py

@@ -2,7 +2,7 @@
 
 # Package information
 name = 'transfernet'
-version = '0.3.0'  # Need to increment every time to push to PyPI
+version = '0.3.1'  # Need to increment every time to push to PyPI
 description = 'Deep learning transfer learning.'
 url = 'https://github.com/leschultz/transfernet.git'
 author = 'Lane E. Schultz'

src/transfernet/data/external/oqmd/clean.py

@@ -25,7 +25,7 @@ def name_convention(x):
 df = df.drop_duplicates(subset='name', keep='first')
 
 # Remove some large formation energies by a cutoff
-df = df[df['delta_e'] <= 10.0]
+df = df[df['delta_e'] <= 3.0]
 
 stability = df[['name', 'stability']]
 formation = df[['name', 'delta_e']]
@@ -34,16 +34,6 @@ def name_convention(x):
 stability = stability.sort_values(by=['stability', 'name'])
 formation = formation.sort_values(by=['delta_e', 'name'])
 
-'''
-import matplotlib.pyplot as plt
-fig, ax = plt.subplots()
-ax.scatter(range(formation.shape[0]), formation['delta_e'], marker='.')
-ax.set_xlabel('index')
-ax.set_ylabel('delta_e')
-ax.set_yscale('log')
-plt.show()
-'''
-
 print(df)
 print(stability)
 print(formation)

src/transfernet/data/external/oqmd/oqmd_formation.csv

@@ -643915,192 +643915,3 @@ Lu4Ni13Tb4,2.9808408486349203
 K1Np1Re1,2.98483767041667
 Ce1Ti5,2.98756730892811
 Cs1Hf1W1,2.996236575
-Cs2Ta1W1,3.0060191275
-Pa1Tb2,3.00755783188889
-C3Se1,3.020892129375
-Cs1Ta1Tc1,3.02142885833333
-Cr2Pu1,3.02262722666667
-C1Cs1Tb3,3.0229983956999984
-Cs2Re1Tc1,3.0294436225
-Eu1Pa2,3.03002826333333
-C5H1,3.035512656719304
-B1Cs1Nb1,3.03797761666667
-Cs1Pu1Ta1,3.03876215
-Cs1Mo1Tc1,3.05028570833333
-C1Rb1Tb3,3.0518681436999984
-C2Sn1,3.053361896049599
-K1Rb1W2,3.05839856375
-Cs1K1W2,3.06422038125
-Cr2Th1,3.06968607
-Dy1Pa2,3.07184911777778
-Np1Tm2,3.07252742208333
-Cs2Tc1W1,3.07616042375
-Cs1Rb1W2,3.0788817
-I1Tc1W3,3.08057447851434
-C2O1,3.09299141970708
-Cs2Mo1Re1,3.09675733625
-Pa2Y1,3.10326658
-I1Ni1Re3,3.10972371651434
-Ag1Au3N5,3.112346141753608
-Th2Yb1,3.11565219166667
-Ac2Dy1Fe1,3.11760376208333
-Os2Pa1,3.11923510833333
-Rb2Re1Tc1,3.128409545
-Ca1Rb1Tm2,3.1351745475
-La1U2,3.14618806166667
-Tb2U1,3.15057738688889
-C2Tl1,3.15576251333333
-Nb2Pu1,3.16519358833333
-Np1Tb2,3.16944827897222
-Ac2Tb1,3.17094845344444
-C2Pb1,3.17665276
-Er1Pa2,3.179878865
-Nb2Np1,3.18112982541667
-Rb2Tc1W1,3.18155960125
-Nb2U1,3.183068815
-Cs2Mo1W1,3.1853430775
-C2P1,3.188847930346688
-Mo2U1,3.18979816666667
-Rb2Re1W1,3.19471502625
-Pm1U2,3.2039791025
-Nd1U2,3.20473667166667
-C2Rb1,3.2088507783333338
-Br2C3,3.20905989853367
-Cs1Hf1Pu1,3.210517475
-H1N5,3.212767105183049
-Co1Gd1Sm2,3.216727909375
-Pr1U2,3.21887622916667
-Np2Pm1,3.220526035
-Cs2Os1Re1,3.22245527625
-Np2Th1,3.2244500175
-Pa2Tm1,3.22504932166667
-Pa2Tb1,3.23736468511111
-Sm1U2,3.2401020075
-Ce1U2,3.24164848083333
-Ag2Re1S6Sn1,3.24211033090687
-Os1Rb2Re1,3.24607539875
-K2Re1W1,3.24758315625
-Np2Sm1,3.25978232166667
-Cr1Pu1Rb1,3.26041678
-Np2Sc1,3.2647766975
-Ac1V2,3.27235003583333
-Cl1N2,3.27644800789796
-N5O1,3.2775521945672863
-Cr1Cs1Re1,3.279115405
-Hf1Np2,3.28425336083333
-Mo1Rb2W1,3.2892649625
-Cs1Sc8,3.2926879388888888
-Cl1F4O1Sb1,3.297062333853957
-Cu1Ir3N5,3.3213781403647187
-Ca1Th2,3.321526225
-Ga8Rh1,3.3306635955555555
-Lu1Pa2,3.33199722833333
-Cr1Cs1W1,3.33302458666667
-Gd1U2,3.33483430416667
-Nb2Pa1,3.33692083666667
-Hf2Pu1,3.33710879666667
-Hf2Pa1,3.34830367166667
-Ce2Nd1Ti1,3.35721236905343
-Pa2Yb1,3.36299867666667
-Ga8Ir1,3.380475796666667
-Br1N2,3.381479655632384
-Mo2Pa1,3.38274255333333
-Th1U2,3.38703804666667
-Hf2Th1,3.388778575
-Na1Th2,3.38962021138278
-Eu1U2,3.39055994166667
-Cs2Re1W1,3.39896628875
-Cu1N5Pt3,3.4074644425869405
-B1N5,3.409103557213745
-Cs1Rb1Re2,3.4119236975
-Ce2Pr1Ti1,3.43311781842843
-Dy1U2,3.43472708611111
-Al1C5,3.436329917083334
-C2I1,3.44841851752389
-Th1V2,3.45950848166667
-U2Y1,3.46440128
-Ce1Pr2Ti1,3.46939476342843
-Hf2U1,3.470908025
-C5N1,3.4786314778594147
-C2Cs1,3.478839156666666
-C2Se1,3.4901017049999994
-Ho1U2,3.49066583055556
-Co1U1Yb2,3.50118623375
-Ac1Tc2,3.5062694475
-Ac2Ba1Ni1,3.53209788125
-Hf2Np1,3.53447869875
-Tb1U2,3.60052331177778
-Ac1Hf2,3.63220197083333
-Hf2Lu1,3.65015838666667
-Ca1Pa2,3.69700437666667
-B1Sm1Tc3,3.699042833500001
-Nb2Th1,3.71971267833333
-K1Ni8,3.7212460205555553
-U2Yb1,3.72269014
-Br1C2,3.725400262528055
-C1N5,3.789730239297078
-Rb1Th2,3.79188964333333
-K1Mo1W3,3.8182281810000007
-Ac1Tb2,3.83540690938889
-Lu1Pb1Tl2,3.90971707625
-Pu1Ta2,3.90991055666667
-Ac1Ce2Ni1,3.915461719375
-Ta2U1,3.91865637833333
-Cs1Cu1U1,3.982437335
-Hf1Ni1Pa2,4.01112538125
-Lu1Mo2,4.04191294166667
-Cs1Mo1W1,4.06189854
-Ca1U2,4.06966886
-Ac1Nb2,4.15753467416667
-In2N1Zr1,4.282854607414123
-Ag2Ca1O2,4.301263912648499
-Ho2U1,4.32280243777778
-Pu1W2,4.33958556666667
-Pa1W2,4.34651315333333
-Ag3Tc4Yb1,4.3838104709375
-Cl1Li1O1Sr1,4.40718778212553
-Cs2Np1Pb1,4.4226056028125
-Al1Te3Ti4,4.497463643731869
-Th1W2,4.64751114
-Cu1Li2U1,4.75195935625
-Ac1Ta2,4.78432290083333
-Ac1W2,4.80330786583333
-Cu2Mg1O5S1,4.884299056561356
-Ni1Pr2Sr1,5.33895711875
-Dy2Gd1Mn1,5.36351875634339
-Dy2Mn1Sm1,5.45802986634339
-Cl1La2N3Te1,5.537492755002433
-Co1Dy1Nd2,5.64840844083333
-Ag1Cl1Nd1,5.656496353960293
-Br5Ga1O14,5.794253938780913
-Ag2F1O1Rb1,5.867241333998028
-Cl5Re2Se4,6.0640290447185805
-Dy1Mn1Tb2,6.12416696255172
-Ca1P2Sb2,6.168873802416026
-La2Tm1V1,6.213936065
-Ag1Ni1Pa2,6.340504660625
-La2Na1Ni1,6.41545031728709
-Cs3N2Sm1,6.466190928635498
-Tb1U2V1,6.60273771133333
-Mn1Sm1Tb2,7.24721140484339
-Lu2P2Re1,7.317393147416025
-Pu2Sr1V1,7.5723040875
-Hg2Ni1Pa1,7.68917988251687
-Ga3Pb1W1,8.093164666
-Cu1Mg1Pa2,8.18390345770833
-Ga2Mn1Sb2,8.239869956241382
-Cu1Mo2Np1,8.2973083878125
-Cu1Np1W2,8.6096786678125
-La2V1Yb1,8.6919122175
-La2Tb1V1,8.79091497633333
-Hf1La2Ni1,8.79944000375
-Gd1La2V1,8.835456413125
-Ba1Ca3Sb1,8.84073432
-La2Pm1V1,8.927617676875
-Cu1Na1Pa2,9.17099783228709
-Ce1U2V1,9.223786605625
-La2Pr1V1,9.248599555625
-Al1Br1Y3,9.330527513516833
-Ce1La2V1,9.435214945625
-La2Th1V1,9.5495905425
-Cu1La2Sr1,9.897124505