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) | 8.784 | 10.095 | 18.093 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | P212121 (19) | 8.630 | 9.937 | 17.610 | 90.00 | 90.00 | 90.00 | -1065.085 eV | 1.00% | Download CIF |
| MACE-OFF | P212121 (19) | 8.536 | 10.165 | 17.792 | 90.00 | 90.00 | 90.00 | -148524.578 kJ/mol | 0.86% | Download CIF |
| UMA Best | P212121 (19) | 8.784 | 10.094 | 18.093 | 90.00 | 90.00 | 90.00 | -1057.803 eV | 0.00% | Download CIF |
| GAFF+MACE | P212121 (19) | 8.617 | 9.947 | 17.610 | 90.00 | 90.00 | 90.00 | -1065.129 eV | 1.01% | Download CIF |
| GAFF+MACE-OFF | P212121 (19) | 8.471 | 10.200 | 17.907 | 90.00 | 90.00 | 90.00 | -148524.553 kJ/mol | 0.94% | Download CIF |
| GAFF+UMA | P212121 (19) | 8.591 | 10.166 | 18.276 | 90.00 | 90.00 | 90.00 | -1057.662 eV | 0.65% | 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.