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) | 8.583 | 10.700 | 11.692 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | P212121 (19) | 9.214 | 10.176 | 10.685 | 90.00 | 90.00 | 90.00 | -687.366 eV | 3.48% | Download CIF |
| MACE-OFF | P212121 (19) | 8.397 | 10.567 | 11.572 | 90.00 | 90.00 | 90.00 | -118939.678 kJ/mol | 0.74% | Download CIF |
| UMA Best | P212121 (19) | 8.604 | 10.715 | 11.716 | 90.00 | 90.00 | 90.00 | -680.608 eV | 0.10% | Download CIF |
| GAFF+MACE | P212121 (19) | 9.211 | 10.174 | 10.689 | 90.00 | 90.00 | 90.00 | -687.365 eV | 3.47% | Download CIF |
| GAFF+MACE-OFF | P212121 (19) | 8.377 | 10.587 | 11.613 | 90.00 | 90.00 | 90.00 | -118939.664 kJ/mol | 0.69% | Download CIF |
| GAFF+UMA | P212121 (19) | 8.585 | 10.679 | 11.740 | 90.00 | 90.00 | 90.00 | -680.551 eV | 0.11% | 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.