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) | 6.978 | 9.701 | 29.121 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | P212121 (19) | 7.156 | 9.577 | 27.321 | 90.00 | 90.00 | 90.00 | -1307.286 eV | 1.67% | Download CIF |
| MACE-OFF | P212121 (19) | 6.588 | 9.789 | 28.054 | 90.00 | 90.00 | 90.00 | -175369.476 kJ/mol | 1.69% | Download CIF |
| UMA Best | P212121 (19) | 6.898 | 9.688 | 29.091 | 90.00 | 90.00 | 90.00 | -1304.370 eV | 0.23% | Download CIF |
| GAFF+MACE | P212121 (19) | 7.174 | 9.566 | 27.142 | 90.00 | 90.00 | 90.00 | -1307.311 eV | 1.84% | Download CIF |
| GAFF+MACE-OFF | P212121 (19) | 6.647 | 9.784 | 27.967 | 90.00 | 90.00 | 90.00 | -175369.470 kJ/mol | 1.59% | Download CIF |
| GAFF+UMA | P212121 (19) | 6.931 | 9.776 | 28.506 | 90.00 | 90.00 | 90.00 | -1304.214 eV | 0.59% | 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.