HEM Structure Comparison Viewer
Compare the original crystal structure against 6 MLIP-relaxed structures and their energies.
Data sourced from the ASE SQLite HEM molecular crystal database.
1 Interactive Structure Viewer (JSmol)
2 Lattice & Energy Comparison
Best match is the relaxed method with the lowest lattice-deviation score versus Original: average relative deviation of a/b/c plus angular deviation of alpha/beta/gamma normalized by 180 degrees. Energies are not used because methods are not on the same scale.
| Method | Space Group | a (Å) | b (Å) | c (Å) | α (°) | β (°) | γ (°) | Energy | Match Score | CIF |
|---|---|---|---|---|---|---|---|---|---|---|
| Original | P-1 (2) | 13.470 | 14.640 | 14.650 | 98.54 | 105.90 | 112.89 | - | - | Download CIF |
| MACE | P-1 (2) | 12.818 | 13.866 | 15.143 | 98.44 | 113.96 | 104.16 | -1527.383 eV | 3.81% | Download CIF |
| MACE-OFF | P-1 (2) | 13.123 | 14.576 | 14.899 | 68.09 | 64.23 | 76.02 | -216829.627 kJ/mol | 10.88% | Download CIF |
| UMA | P-1 (2) | 12.857 | 14.550 | 15.255 | 100.22 | 110.55 | 105.30 | -1520.458 eV | 2.84% | Download CIF |
| GAFF+MACE | P-1 (2) | 13.394 | 14.041 | 14.111 | 98.16 | 112.39 | 105.52 | -1529.502 eV | 2.71% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 13.518 | 14.284 | 14.370 | 98.34 | 113.39 | 105.19 | -216831.100 kJ/mol | 2.21% | Download CIF |
| GAFF+UMA Best | P-1 (2) | 13.549 | 14.244 | 14.313 | 98.65 | 106.83 | 106.02 | -1521.971 eV | 1.66% | Download CIF |
Energies are shown in their native units from the ASE database; MACE-OFF and GAFF+MACE-OFF are reported in kJ/mol, while the other methods are in eV. Values rounded.