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) | 7.911 | 13.442 | 19.113 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | P212121 (19) | 7.791 | 13.037 | 19.185 | 90.00 | 90.00 | 90.00 | -1338.931 eV | 0.82% | Download CIF |
| MACE-OFF | P212121 (19) | 7.647 | 12.969 | 19.113 | 90.00 | 90.00 | 90.00 | -145627.095 kJ/mol | 1.14% | Download CIF |
| UMA Best | P212121 (19) | 7.873 | 13.312 | 19.152 | 90.00 | 90.00 | 90.00 | -1333.318 eV | 0.28% | Download CIF |
| GAFF+MACE | P212121 (19) | 7.732 | 13.056 | 19.196 | 90.00 | 90.00 | 90.00 | -1338.843 eV | 0.93% | Download CIF |
| GAFF+MACE-OFF | P212121 (19) | 7.614 | 13.002 | 19.067 | 90.00 | 90.00 | 90.00 | -145627.085 kJ/mol | 1.21% | Download CIF |
| GAFF+UMA | P212121 (19) | 7.756 | 13.333 | 19.177 | 90.00 | 90.00 | 90.00 | -1333.246 eV | 0.52% | 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.