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) | 8.144 | 17.117 | 16.330 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | Pbca (61) | 7.162 | 17.727 | 16.804 | 90.00 | 90.00 | 90.00 | -1406.344 eV | 3.09% | Download CIF |
| MACE-OFF | Pbca (61) | 7.647 | 17.369 | 16.071 | 90.00 | 90.00 | 90.00 | -198124.843 kJ/mol | 1.53% | Download CIF |
| UMA Best | Pbca (61) | 8.146 | 17.127 | 16.338 | 90.00 | 90.00 | 90.00 | -1402.883 eV | 0.02% | Download CIF |
| GAFF+MACE | Pbca (61) | 6.820 | 17.612 | 17.799 | 90.00 | 90.00 | 90.00 | -1407.248 eV | 4.69% | Download CIF |
| GAFF+MACE-OFF | Pbca (61) | 7.123 | 17.536 | 16.981 | 90.00 | 90.00 | 90.00 | -198125.202 kJ/mol | 3.16% | Download CIF |
| GAFF+UMA | Pbca (61) | 7.727 | 16.946 | 17.445 | 90.00 | 90.00 | 90.00 | -1402.706 eV | 2.16% | 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.