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) | 10.094 | 10.776 | 12.845 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | P212121 (19) | 9.216 | 10.281 | 13.063 | 90.00 | 90.00 | 90.00 | -1023.662 eV | 2.50% | Download CIF |
| MACE-OFF | P212121 (19) | 9.778 | 10.340 | 12.509 | 90.00 | 90.00 | 90.00 | -92148.702 kJ/mol | 1.63% | Download CIF |
| UMA Best | P212121 (19) | 10.079 | 10.599 | 12.807 | 90.00 | 90.00 | 90.00 | -1020.472 eV | 0.35% | Download CIF |
| GAFF+MACE | P212121 (19) | 9.154 | 10.395 | 13.159 | 90.00 | 90.00 | 90.00 | -1023.588 eV | 2.55% | Download CIF |
| GAFF+MACE-OFF | P212121 (19) | 9.201 | 10.405 | 12.972 | 90.00 | 90.00 | 90.00 | -92148.897 kJ/mol | 2.21% | Download CIF |
| GAFF+UMA | P212121 (19) | 9.425 | 10.772 | 13.269 | 90.00 | 90.00 | 90.00 | -1020.450 eV | 1.66% | 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.