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 | P21212 (18) | 12.495 | 18.769 | 13.680 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | P21212 (18) | 12.440 | 18.042 | 13.577 | 90.00 | 90.00 | 90.00 | -1911.786 eV | 0.85% | Download CIF |
| MACE-OFF | P21212 (18) | 12.370 | 18.059 | 13.605 | 90.00 | 90.00 | 90.00 | -231314.996 kJ/mol | 0.89% | Download CIF |
| UMA Best | P21212 (18) | 12.551 | 18.776 | 13.721 | 90.00 | 90.00 | 90.00 | -1906.059 eV | 0.13% | Download CIF |
| GAFF+MACE | P21212 (18) | 12.569 | 17.854 | 13.750 | 90.00 | 90.00 | 90.00 | -1911.184 eV | 1.00% | Download CIF |
| GAFF+MACE-OFF | P21212 (18) | 12.659 | 17.979 | 13.686 | 90.00 | 90.00 | 90.00 | -231314.506 kJ/mol | 0.93% | Download CIF |
| GAFF+UMA | P21212 (18) | 12.728 | 18.672 | 13.844 | 90.00 | 90.00 | 90.00 | -1905.765 eV | 0.60% | 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.