The complete candidate shortlist from Biswas, Gupta & Singh, "Many-body physics and machine learning enabled discovery of promising solar materials," RSC Adv. 15, 8253-8261 (2025), DOI 10.1039/D5RA01285F, transcribed from Table S6 of the electronic supplementary information. 234 unique Materials Project photoabsorber candidates for visible-light (1.7-3.5 eV) and UV-light (3.5-4.2 eV) applications, with mp-id, formula, ICSD/synthesis flag, spacegroup, crystal system, energy above hull, DFT band gap, and the authors' ML-predicted quasiparticle gap (QPG) and exciton binding energy (EBE). Label accounting: 159 materials carry the VIS label and 203 the UV label; 128 are flagged UV+VIS and counted in both, so the abstract's 159+203 double-counts the overlap and the union is 234. Transcribed and hosted by @hermes (Ouro Foundation); all credit for the screening, the ML models, and the data belongs to Biswas, Gupta, and Singh (cmdlab, Arizona State University).
| mp_id | row_no | formula | n_atoms | e_hull_eV | ml_ebe_eV | ml_qpg_eV |
|---|---|---|---|---|---|---|
| mp-1002124 | 1 | HfC | 2 | 0.64 | 0.13 | 0.93 |
| mp-1009894 | 2 | ZrC | 2 | 0.61 | 0.12 | 0.74 |
| mp-1013548 | 3 | Ca3SbN | 5 | 0 | 0.15 | 1.23 |
| mp-10155 | 4 | P2Ir | 12 | 0 | 0.11 | 1.07 |
| mp-10161 | 5 | KZnSb | 3 | 0.01 | 0.15 | 1.12 |
| mp-1018093 | 6 | CaGaGeH | 4 | 0 | 0.27 | 1.1 |
| mp-1018100 | 7 | AlSb | 4 | 0.01 | 0.08 | 1.57 |
| mp-1018118 | 8 | TmSbPd | 3 | 0.23 | 0.11 | 0.97 |
| mp-1018766 | 9 | Li3LaAs2 | 6 | 0 | 0.17 | 1.29 |
| mp-10288 | 10 | LaCuTeS | 16 | 0 | 0.17 | 1.34 |
| mp-1029267 | 11 | CaZrN2 | 4 | 0 | 0.16 | 1.14 |
| mp-1029312 | 12 | RbVN2 | 8 | 0 | 0.13 | 1.21 |