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 | P21/c (14) | 5.936 | 26.091 | 11.535 | 90.00 | 112.16 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 5.763 | 25.670 | 11.271 | 90.00 | 112.66 | 90.00 | -1105.522 eV | 1.18% | Download CIF |
| MACE-OFF | P21/c (14) | 5.893 | 25.155 | 11.335 | 90.00 | 110.96 | 90.00 | -126482.587 kJ/mol | 1.12% | Download CIF |
| UMA Best | P21/c (14) | 5.938 | 26.092 | 11.537 | 90.00 | 112.11 | 90.00 | -1099.838 eV | 0.01% | Download CIF |
| GAFF+MACE | P21/c (14) | 6.065 | 25.274 | 10.792 | 90.00 | 113.17 | 90.00 | -1105.314 eV | 2.05% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 5.854 | 24.947 | 11.224 | 90.00 | 110.21 | 90.00 | -126482.583 kJ/mol | 1.59% | Download CIF |
| GAFF+UMA | P21/c (14) | 5.947 | 25.446 | 11.479 | 90.00 | 110.69 | 90.00 | -1099.730 eV | 0.66% | 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.