Table 2 Results of ShotgunCSP-GT and ShotgunCSP-GW generators for the 50 crystals comprising Dataset II
From: Shotgun crystal structure prediction using machine-learned formation energies
Composition | Number of atoms | Space group | ShotgunCSP-GW | ShotgunCSP-GT |
|---|---|---|---|---|
CsCl | 2 | \(Fm\bar{3}m\) | ✓ (✓ / ✓) | ✓ (✓ / 52) |
MnAl | 2 | P4/mmm | ✓ (✓ / ✓) | ✓ (✓ / 37) |
HoHSe | 3 | \(P\bar{6}m2\) | ✓ (✓ / ✓) | ✓ (✓ / 71) |
ErCdRh2 | 4 | \(Fm\bar{3}m\) | ✓ (✓ / ✓) | ✓ (✓ / 113) |
Eu2MgTl | 4 | \(Fm\bar{3}m\) | ✓ (✓ / ✓) | ✓ (✓ / 114) |
Pm2NiIr | 4 | \(Fm\bar{3}m\) | ✓ (✓ / ✓) | ✓ (✓ / 113) |
VPt3 | 4 | I4/mmm | ✓ (✓ / ✓) | ✓ (✓ / 60) |
Gd(SiOs)2 | 5 | I4/mmm | ✓ (✓ / ✓) | ✓ (✓ / 28) |
LaAl3Au | 5 | I4mm | ✓ (✓ / ✓) | ✓ (✓ / 44) |
U2SbN2 | 5 | I4/mmm | ✓ (✓ / ✓) | ✓ (✓ / 120) |
MnGa(CuSe2)2 | 8 | \(I\bar{4}\) | ✓ (✓ / ✓) | ✓ (✓ / 11) |
SmZnPd | 9 | \(P\bar{6}2m\) | ✓ (✓ / ✓) | ✓ (✓ / 2) |
Sn(TePd3)2 | 9 | I4mm | × ( × / × ) | ✓ (✓ / 96) |
V5S4 | 9 | I4/m | ✓ (✓ / ✓) | ✓ (✓ / 17) |
Cs3InF6 | 10 | \(Fm\bar{3}m\) | ✓ (✓ / ✓) | ✓ (✓ / 6) |
Eu(CuSb)2 | 10 | P4/nmm | ✓ (✓ / ✓) | ✓ (✓ / 26) |
Rb2TlAgCl6 | 10 | \(Fm\bar{3}m\) | ✓ (✓ / ✓) | ✓ (✓ / 3) |
Ca3Ni7B2 | 12 | \(R\bar{3}m\) | ✓ (✓ / ✓) | ✓ (✓ / 18) |
DyPO4 | 12 | I41/amd | ✓ (✓ / ✓) | ✓ (✓ / 138) |
LaSiIr | 12 | P213 | ✓ (✓ / ✓) | ✓ (✓ / 33) |
SmVO4 | 12 | I41/amd | ✓ (✓ / ✓) | ✓ (✓ / 136) |
VCl5 | 12 | \(P\bar{1}\) | ✓ (✓ / ✓) | ✓ (✓ / 32) |
YbP5 | 12 | P21/m | × (✓ / ✓) | ✓ (✓ / 3) |
Eu(Al2Cu)4 | 13 | I4/mmm | ✓ (✓ / ✓) | ✓ (✓ / 1) |
Zr4O | 15 | \(R\bar{3}\) | × ( × / × ) | × ( × / 16) |
Ba3Ta2NiO9 | 15 | \(P\bar{3}m1\) | ✓ (✓ / ✓) | × ( × / 39) |
K2Ni3S4 | 18 | Fddd | ✓ (✓ / ✓) | ✓ (✓ / 78) |
Sr(ClO3)2 | 18 | Fdd2 | ✓ (✓ / ✓) | ✓ (✓ / 76) |
LiSm2IrO6 | 20 | P21/c | × (✓ / ✓) | ✓ (✓ / 83) |
Pr2ZnPtO6 | 20 | P21/c | × (✓ / ✓) | ✓ (✓ / 85) |
Sc2Mn12P7 | 21 | \(P\bar{6}\) | ✓ (✓ / ✓) | ✓ (✓ / 7) |
LaSi2Ni9 | 24 | I41/amd | ✓ (✓ / ✓) | ✓ (✓ / 2) |
CeCu5Sn | 28 | Pnma | ✓ (✓ / ✓) | ✓ (✓ / 2) |
LiP(HO2)2 | 32 | Pna21 | × (✓ / ✓) | ✓ ( × / 99) |
Mg3Si2H4O9 | 36 | P63cm | ✓ ( × / × ) | × ( × / 1) |
Y4Si5Ir9 | 36 | P63/mmc | ✓ (✓ / ✓) | − |
Na(WO3)9 | 37 | \(R\bar{3}\) | ✓ (✓ / ✓) | − |
Sm6Ni20As13 | 39 | \(P\bar{6}\) | ✓ (✓ / ✓) | ✓ (✓ / 2) |
BaCaGaF7 | 40 | P2/c | ✓ (✓ / ✓) | ✓ (✓ / 6) |
Tm11Sn10 | 42 | I4/mmm | ✓ (✓ / ✓) | ✓ (✓ / 3) |
AlH12(ClO2)3 | 44 | \(R\bar{3}c\) | ✓ ( × / × ) | ✓ (✓ / 11) |
K2ZrSi2O7 | 48 | P21/c | ✓ (✓ / ✓) | ✓ ( × / 32) |
LiZr2(PO4)3 | 72 | P21/c | × ( × / ✓) | ✓ (✓ / 21) |
K5Ag2(AsSe3)3 | 76 | Pnma | ✓ (✓ / ✓) | − |
Be17Ru3 | 80 | \(Im\bar{3}\) | ✓ ( × / ✓) | ✓ (✓ / 1) |
Cu3P8(S2Cl)3 | 80 | Pnma | × ( × / ✓) | ✓ (✓ / 2) |
Al2CoO4 | 84 | P3m1 | × ( × / × ) | ✓ (✓ / 15) |
Li6V3P8O29 | 92 | P1 | × (✓ / ✓) | ✓ ( × / 5) |
ReBi3O8 | 96 | P213 | ✓ (✓ / ✓) | ✓ (✓ / 7) |
Na5FeP2(O4F)2 | 288 | Pbca | × ( × / ✓) | − |
Overall | 39/50 = 78.0% | 43/50 = 86.0% |
