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) | 11.300 | 6.340 | 12.230 | 90.00 | 102.40 | 90.00 | - | - | Download CIF |
| MACE | Pc (7) | 11.114 | 5.965 | 11.944 | 90.00 | 102.89 | 90.00 | -571.292 eV | 1.70% | Download CIF |
| MACE-OFF | Pc (7) | 11.211 | 6.227 | 12.324 | 90.00 | 101.96 | 90.00 | -93844.693 kJ/mol | 0.60% | Download CIF |
| UMA Best | Pc (7) | 11.322 | 6.357 | 12.246 | 90.00 | 102.48 | 90.00 | -567.854 eV | 0.11% | Download CIF |
| GAFF+MACE | Pc (7) | 11.301 | 5.943 | 12.006 | 90.00 | 102.87 | 90.00 | -570.958 eV | 1.39% | Download CIF |
| GAFF+MACE-OFF | Pc (7) | 11.375 | 6.176 | 12.251 | 90.00 | 101.63 | 90.00 | -93844.653 kJ/mol | 0.64% | Download CIF |
| GAFF+UMA | Pc (7) | 11.468 | 6.329 | 12.236 | 90.00 | 102.75 | 90.00 | -567.796 eV | 0.32% | 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.