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) | 5.340 | 8.905 | 31.950 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | P212121 (19) | 5.133 | 8.611 | 31.715 | 90.00 | 90.00 | 90.00 | -1065.768 eV | 1.32% | Download CIF |
| MACE-OFF | P212121 (19) | 5.120 | 8.734 | 31.849 | 90.00 | 90.00 | 90.00 | -107964.794 kJ/mol | 1.06% | Download CIF |
| UMA Best | P212121 (19) | 5.300 | 8.855 | 32.005 | 90.00 | 90.00 | 90.00 | -1061.904 eV | 0.25% | Download CIF |
| GAFF+MACE | P212121 (19) | 5.011 | 8.607 | 32.447 | 90.00 | 90.00 | 90.00 | -1065.501 eV | 1.84% | Download CIF |
| GAFF+MACE-OFF | P212121 (19) | 5.093 | 8.729 | 32.195 | 90.00 | 90.00 | 90.00 | -107964.760 kJ/mol | 1.23% | Download CIF |
| GAFF+UMA | P212121 (19) | 5.227 | 8.769 | 32.247 | 90.00 | 90.00 | 90.00 | -1061.703 eV | 0.76% | 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.