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 | Pna21 (33) | 14.166 | 16.801 | 6.470 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | Pna21 (33) | 13.720 | 16.711 | 6.366 | 90.00 | 90.00 | 90.00 | -1030.887 eV | 0.88% | Download CIF |
| MACE-OFF | Pna21 (33) | 14.268 | 16.595 | 6.239 | 90.00 | 90.00 | 90.00 | -126245.971 kJ/mol | 0.92% | Download CIF |
| UMA Best | Pna21 (33) | 14.178 | 16.820 | 6.468 | 90.00 | 90.00 | 90.00 | -1027.669 eV | 0.04% | Download CIF |
| GAFF+MACE | Pna21 (33) | 13.610 | 16.902 | 6.391 | 90.00 | 90.00 | 90.00 | -1030.829 eV | 0.96% | Download CIF |
| GAFF+MACE-OFF | Pna21 (33) | 13.595 | 17.127 | 6.569 | 90.00 | 90.00 | 90.00 | -126245.357 kJ/mol | 1.25% | Download CIF |
| GAFF+UMA | Pna21 (33) | 13.738 | 17.231 | 6.776 | 90.00 | 90.00 | 90.00 | -1027.195 eV | 1.72% | 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.