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 | P212121 (19) | 3.934 | 14.022 | 14.126 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | P212121 (19) | 3.889 | 13.474 | 13.591 | 90.00 | 90.00 | 90.00 | -506.657 eV | 1.47% | Download CIF |
| MACE-OFF | P212121 (19) | 3.711 | 13.538 | 13.780 | 90.00 | 90.00 | 90.00 | -56138.140 kJ/mol | 1.93% | Download CIF |
| UMA Best | P212121 (19) | 3.934 | 14.035 | 14.139 | 90.00 | 90.00 | 90.00 | -503.099 eV | 0.03% | Download CIF |
| GAFF+MACE | P212121 (19) | 3.928 | 13.296 | 13.591 | 90.00 | 90.00 | 90.00 | -506.647 eV | 1.52% | Download CIF |
| GAFF+MACE-OFF | P212121 (19) | 3.720 | 13.447 | 13.931 | 90.00 | 90.00 | 90.00 | -56138.009 kJ/mol | 1.82% | Download CIF |
| GAFF+UMA | P212121 (19) | 3.897 | 13.471 | 14.140 | 90.00 | 90.00 | 90.00 | -503.035 eV | 0.83% | 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.