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 | Pbca (61) | 8.472 | 14.200 | 14.819 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | Pbca (61) | 10.996 | 11.118 | 12.621 | 90.00 | 90.00 | 90.00 | -1127.322 eV | 11.05% | Download CIF |
| MACE-OFF Best | Pbca (61) | 8.315 | 14.094 | 14.767 | 90.00 | 90.00 | 90.00 | -200009.731 kJ/mol | 0.49% | Download CIF |
| UMA | Pbca (61) | 8.565 | 14.346 | 14.949 | 90.00 | 90.00 | 90.00 | -1131.299 eV | 0.50% | Download CIF |
| GAFF+MACE | Pbca (61) | 8.628 | 13.603 | 14.505 | 90.00 | 90.00 | 90.00 | -1124.649 eV | 1.36% | Download CIF |
| GAFF+MACE-OFF | Pbca (61) | 8.048 | 14.382 | 14.968 | 90.00 | 90.00 | 90.00 | -200009.707 kJ/mol | 1.22% | Download CIF |
| GAFF+UMA | Pbca (61) | 8.533 | 14.593 | 14.920 | 90.00 | 90.00 | 90.00 | -1131.272 eV | 0.70% | 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.