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) | 11.725 | 5.969 | 14.491 | 90.00 | 96.39 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 11.350 | 5.662 | 14.434 | 90.00 | 99.81 | 90.00 | -623.794 eV | 1.77% | Download CIF |
| MACE-OFF | P21/c (14) | 11.580 | 5.887 | 14.474 | 90.00 | 95.30 | 90.00 | -97980.728 kJ/mol | 0.55% | Download CIF |
| UMA Best | P21/c (14) | 11.778 | 5.977 | 14.518 | 90.00 | 96.57 | 90.00 | -625.289 eV | 0.14% | Download CIF |
| GAFF+MACE | P21/c (14) | 11.324 | 5.632 | 14.530 | 90.00 | 99.94 | 90.00 | -623.793 eV | 1.88% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 11.055 | 5.977 | 14.933 | 90.00 | 101.35 | 90.00 | -97980.757 kJ/mol | 1.94% | Download CIF |
| GAFF+UMA | P21/c (14) | 11.313 | 6.120 | 15.119 | 90.00 | 99.58 | 90.00 | -625.106 eV | 2.02% | 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.