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) | 3.784 | 14.771 | 21.858 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | P212121 (19) | 3.707 | 14.446 | 22.309 | 90.00 | 90.00 | 90.00 | -831.548 eV | 1.05% | Download CIF |
| MACE-OFF | P212121 (19) | 3.741 | 14.737 | 21.142 | 90.00 | 90.00 | 90.00 | -99417.125 kJ/mol | 0.77% | Download CIF |
| UMA Best | P212121 (19) | 3.798 | 14.781 | 21.807 | 90.00 | 90.00 | 90.00 | -829.292 eV | 0.11% | Download CIF |
| GAFF+MACE | P212121 (19) | 3.714 | 14.443 | 22.292 | 90.00 | 90.00 | 90.00 | -831.530 eV | 1.01% | Download CIF |
| GAFF+MACE-OFF | P212121 (19) | 3.753 | 14.867 | 20.936 | 90.00 | 90.00 | 90.00 | -99417.102 kJ/mol | 0.95% | Download CIF |
| GAFF+UMA | P212121 (19) | 3.826 | 14.904 | 21.437 | 90.00 | 90.00 | 90.00 | -829.236 eV | 0.66% | 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.