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 | Pc (7) | 7.887 | 10.969 | 8.113 | 90.00 | 115.11 | 90.00 | - | - | Download CIF |
| MACE | Pc (7) | 7.717 | 11.182 | 7.943 | 90.00 | 113.87 | 90.00 | -413.915 eV | 1.14% | Download CIF |
| MACE-OFF Best | Pc (7) | 7.911 | 10.958 | 8.079 | 90.00 | 114.93 | 90.00 | -61873.439 kJ/mol | 0.15% | Download CIF |
| UMA | Pc (7) | 7.905 | 11.045 | 8.177 | 90.00 | 115.18 | 90.00 | -411.873 eV | 0.29% | Download CIF |
| GAFF+MACE | Pc (7) | 7.685 | 11.227 | 7.868 | 90.00 | 113.59 | 90.00 | -413.898 eV | 1.46% | Download CIF |
| GAFF+MACE-OFF | Pc (7) | 7.909 | 11.086 | 8.139 | 90.00 | 116.48 | 90.00 | -61873.384 kJ/mol | 0.40% | Download CIF |
| GAFF+UMA | Pc (7) | 7.862 | 11.288 | 8.284 | 90.00 | 117.25 | 90.00 | -411.824 eV | 1.09% | 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.