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) | 7.371 | 11.953 | 12.314 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | P212121 (19) | 7.205 | 11.350 | 12.522 | 90.00 | 90.00 | 90.00 | -735.950 eV | 1.50% | Download CIF |
| MACE-OFF | P212121 (19) | 7.137 | 11.828 | 12.220 | 90.00 | 90.00 | 90.00 | -88842.115 kJ/mol | 0.83% | Download CIF |
| UMA Best | P212121 (19) | 7.372 | 11.957 | 12.313 | 90.00 | 90.00 | 90.00 | -733.068 eV | 0.01% | Download CIF |
| GAFF+MACE | P212121 (19) | 7.149 | 11.248 | 12.741 | 90.00 | 90.00 | 90.00 | -735.934 eV | 2.06% | Download CIF |
| GAFF+MACE-OFF | P212121 (19) | 7.146 | 11.573 | 12.732 | 90.00 | 90.00 | 90.00 | -88842.023 kJ/mol | 1.60% | Download CIF |
| GAFF+UMA | P212121 (19) | 7.400 | 11.682 | 12.563 | 90.00 | 90.00 | 90.00 | -733.044 eV | 0.78% | 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.