Screening of Polymer Solar Cell Materials with Machine Learning


  • This database is presented in the journal article J. Chem. Phys. 148, 241735 (2018).
  • You may browse another version of this database from CAMD CMR website.
  • Desctiption of the column tags is given here.
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IdNameFormulaKS HOMOKS LUMOKS gapTriplet E↓DipolePacking ratioUnitXC func
1210A13-F_H_OCH3_OCH3-O_O_S-D5-F_F-S_S-p1C28F3H13O6S3-5.123-3.0062.1171.1975.3200.099MonomerB3LYP
24052A5-F_F_F_F-S_S_S-D3-OCH3_OCH3-O_O-p1C23F4H11N3O4S3-5.008-3.3261.6811.2196.6150.080MonomerB3LYP
33973A5-F_F_F_F-O_O_O-D3-OCH3_OCH3-O_O-p1C23F4H11N3O7-5.094-3.2921.8021.2205.6890.080MonomerB3LYP
44523A5-OCH3_OCH3_OCH3_OCH3-O_O_O-D3-OCH3_OCH3-S_S-p1C27H23N3O9S2-4.742-2.8211.9211.2372.5540.055MonomerB3LYP
53967A5-F_F_F_F-O_O_O-D3-OCH3_OCH3-S_S-p1C23F4H11N3O5S2-5.194-3.3241.8701.2425.6100.094MonomerB3LYP
6863A13-H_OCH3_OCH3_F-Se_Se_Se-D5-F_F-S_S-p1C28F3H13O4S2Se3-5.074-2.9192.1551.2496.0510.112MonomerB3LYP
7782A12-F_H_CH3_SCH3-O_S_S_S-D8-H_SCH3_SCH3_F-NCH3_S-p1C33F2H21NO3S7-5.030-2.7312.2991.2565.5620.114MonomerB3LYP
84057A5-F_F_F_F-S_S_S-D3-OCH3_OCH3-S_S-p1C23F4H11N3O2S5-5.129-3.3601.7691.2586.7430.103MonomerB3LYP
94225A5-H_H_H_H-O_O_O-D3-OCH3_OCH3-O_O-p1C23H15N3O7-4.872-3.0051.8671.2624.1770.077MonomerB3LYP
103970A5-F_F_F_F-O_O_O-D3-SCH3_SCH3-O_O-p1C23F4H11N3O5S2-5.175-3.3751.7991.2724.5900.076MonomerB3LYP
114246A5-H_H_H_H-O_O_O-D3-OCH3_OCH3-S_S-p1C23H15N3O5S2-4.961-3.0401.9211.2743.6370.094MonomerB3LYP
124022A5-F_F_F_F-O_O_O-D8-OCH3_OCH3_OCH3_OCH3-NCH3_NCH3-p1C29F4H21N5O7-4.778-3.3591.4191.2785.8150.063MonomerB3LYP
134243A5-H_H_H_H-O_O_O-D3-OCH3_OCH3-NCH3_NCH3-p1C25H21N5O5-4.792-2.8911.9001.2784.5050.061MonomerB3LYP
144295A5-H_H_H_H-S_S_S-D3-OCH3_OCH3-S_S-p1C23H15N3O2S5-4.916-3.0841.8321.2802.9360.096MonomerB3LYP
153966A5-F_F_F_F-O_O_O-D3-OCH3_OCH3-NCH3_NCH3-p1C25F4H17N5O5-5.026-3.1911.8351.2826.3020.063MonomerB3LYP
164062A5-F_F_F_F-S_S_S-D3-SCH3_SCH3-O_O-p1C23F4H11N3O2S5-5.096-3.4071.6891.2845.6860.080MonomerB3LYP
174762A5-OCH3_OCH3_OCH3_OCH3-S_S_S-D3-OCH3_OCH3-S_S-p1C27H23N3O6S5-4.753-2.9261.8271.2911.4550.066MonomerB3LYP
183676A5-CH3_CH3_CH3_CH3-O_O_O-D3-OCH3_OCH3-S_S-p1C27H23N3O5S2-4.835-2.8461.9891.3014.0630.068MonomerB3LYP
194520A5-OCH3_OCH3_OCH3_OCH3-O_O_O-D3-OCH3_OCH3-NCH3_NCH3-p1C29H29N5O9-4.624-2.7051.9191.3042.3010.041MonomerB3LYP
203979A5-F_F_F_F-O_O_O-D8-CH3_CH3_OCH3_OCH3-NCH3_NCH3-p1C29F4H21N5O5-4.812-3.3071.5051.3056.5940.060MonomerB3LYP
Number of possible rows 5366

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