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) | 5.692 | 6.201 | 26.445 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | P212121 (19) | 5.601 | 6.139 | 26.143 | 90.00 | 90.00 | 90.00 | -586.231 eV | 0.62% | Download CIF |
| MACE-OFF | P212121 (19) | 5.631 | 6.129 | 25.647 | 90.00 | 90.00 | 90.00 | -72652.822 kJ/mol | 0.87% | Download CIF |
| UMA Best | P212121 (19) | 5.693 | 6.205 | 26.460 | 90.00 | 90.00 | 90.00 | -583.762 eV | 0.02% | Download CIF |
| GAFF+MACE | P212121 (19) | 5.611 | 6.125 | 25.863 | 90.00 | 90.00 | 90.00 | -586.232 eV | 0.81% | Download CIF |
| GAFF+MACE-OFF | P212121 (19) | 5.633 | 6.168 | 25.925 | 90.00 | 90.00 | 90.00 | -72652.648 kJ/mol | 0.59% | Download CIF |
| GAFF+UMA | P212121 (19) | 5.666 | 6.217 | 26.132 | 90.00 | 90.00 | 90.00 | -583.712 eV | 0.32% | 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.