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) | 19.656 | 3.915 | 23.667 | 90.00 | 126.30 | 90.00 | - | - | Download CIF |
| MACE | Pc (7) | 19.061 | 3.914 | 23.418 | 90.00 | 126.53 | 90.00 | -962.896 eV | 0.71% | Download CIF |
| MACE-OFF | Pc (7) | 19.287 | 3.782 | 23.096 | 90.00 | 125.79 | 90.00 | -107978.422 kJ/mol | 1.33% | Download CIF |
| UMA Best | Pc (7) | 19.365 | 3.837 | 23.664 | 90.00 | 126.34 | 90.00 | -959.439 eV | 0.58% | Download CIF |
| GAFF+MACE | Pc (7) | 19.074 | 3.949 | 23.010 | 90.00 | 126.57 | 90.00 | -962.884 eV | 1.13% | Download CIF |
| GAFF+MACE-OFF | Pc (7) | 19.430 | 3.798 | 22.646 | 90.00 | 125.20 | 90.00 | -107978.349 kJ/mol | 1.51% | Download CIF |
| GAFF+UMA | Pc (7) | 19.419 | 3.894 | 22.889 | 90.00 | 125.71 | 90.00 | -959.298 eV | 0.89% | 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.