Screening of Polymer Solar Cell Materials with Machine Learning


  • This database is presented in the journal article J. Chem. Phys. 148, 241735 (2018).
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IdName↓FormulaKS HOMOKS LUMOKS gapTriplet en.DipolePacking ratioUnitXC func
13050A1-CH3_H-O-D10-SCH3_SCH3_OCH3_H_F_F_CH3_F-S_O-p1C33F3H23N2O3S3-5.911-3.0082.9032.0424.0900.036MonomerB3LYP
23017A1-CH3_H-O-D3-F_F-O_S-p1C15F2H8N2O2S-5.873-2.9382.9351.9672.7050.229MonomerB3LYP
33036A1-CH3_H-O-D6-O_O-C-p1C16H10N2O3-5.378-2.5992.7791.8256.6450.143MonomerB3LYP
43024A1-CH3_H-O-D6-Se_S-Ge-p1C15GeH10N2OSSe-5.653-2.7862.8671.8685.1510.165MonomerB3LYP
53045A1-CH3_H-O-D7---Se_O-p1C15H9N3O2Se-5.376-2.6502.7261.8023.8830.219MonomerB3LYP
63020A1-CH3_H-O-D8-H_F_F_CH3-S_NCH3-p1C19F2H13N3OS-5.481-2.6362.8452.2036.2460.114MonomerB3LYP
73116A1-CH3_H-O-D8-H_F_SCH3_OCH3-NCH3_S-p1C20FH16N3O2S2-5.320-2.7652.5552.1277.1450.088MonomerB3LYP
83071A1-F_F-NCH3-D10-CH3_OCH3_SCH3_CH3_OCH3_F_OCH3_SCH3-NCH3_O-p1C37F3H33N4O4S2-5.230-2.0603.1702.5333.8930.033MonomerB3LYP
93051A1-F_F-NCH3-D3-F_F-S_NCH3-p1C16F4H10N4S-5.753-2.1693.5842.6886.4860.087MonomerB3LYP
103025A1-F_F-NCH3-D3-H_SCH3-S_O-p1C16F2H11N3OS2-5.601-2.2743.3272.2163.8980.136MonomerB3LYP
113011A1-F_F-NCH3-D6-Se_Se-Si-p1C15F2H9N3Se2Si-5.540-2.4713.0691.9173.6560.173MonomerB3LYP
123109A1-F_F-NCH3-D8-CH3_H_H_SCH3-NCH3_O-p1C20F2H16N4OS-5.329-2.1263.2032.4824.3360.072MonomerB3LYP
133108A1-F_F-NCH3-D8-H_F_F_CH3-S_NCH3-p1C19F4H12N4S-5.380-2.0793.3012.5235.2560.071MonomerB3LYP
141854A1-F_H-NCH3-D1-H_OCH3-NCH3_NCH3-p1C18FH18N5O-5.202-1.9103.2922.6243.3730.092MonomerB3LYP
151153A1-F_H-NCH3-D1-H_OCH3-NCH3_O-p1C17FH15N4O2-5.008-2.0572.9512.0962.3030.106MonomerB3LYP
161472A1-F_H-NCH3-D1-H_OCH3-NCH3_O-p2C34F2H28N8O4-4.769-2.1662.603-2.4390.051DimerB3LYP
171693A1-F_H-NCH3-D1-H_SCH3-NCH3_S-p1C17FH15N4S2-5.520-2.2023.3182.2934.0780.126MonomerB3LYP
1816A1-F_H-NCH3-D1-H_SCH3-O_S-p1C16FH12N3OS2-5.592-2.2913.3012.1701.8910.145MonomerB3LYP
1917A1-F_H-NCH3-D1-H_SCH3-O_S-p2C32F2H22N6O2S4-5.300-2.5132.787-1.5310.050DimerB3LYP
20660A1-F_H-NCH3-D10-F_H_SCH3_H_CH3_H_OCH3_CH3-S_S-p1C33F2H25N3OS3-5.495-2.2513.2442.2916.7080.034MonomerB3LYP
Number of possible rows 5366

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