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 | P21 (4) | 12.602 | 5.379 | 16.077 | 90.00 | 110.17 | 90.00 | - | - | Download CIF |
| MACE | P21 (4) | 12.388 | 5.290 | 15.794 | 90.00 | 109.92 | 90.00 | -677.089 eV | 0.87% | Download CIF |
| MACE-OFF | P21 (4) | 12.185 | 5.185 | 16.001 | 90.00 | 110.69 | 90.00 | -78066.692 kJ/mol | 1.28% | Download CIF |
| UMA Best | P21 (4) | 12.492 | 5.324 | 16.004 | 90.00 | 110.26 | 90.00 | -674.723 eV | 0.40% | Download CIF |
| GAFF+MACE | P21 (4) | 12.179 | 5.331 | 15.605 | 90.00 | 108.78 | 90.00 | -677.082 eV | 1.33% | Download CIF |
| GAFF+MACE-OFF | P21 (4) | 11.959 | 5.294 | 15.775 | 90.00 | 109.23 | 90.00 | -78066.630 kJ/mol | 1.51% | Download CIF |
| GAFF+UMA | P21 (4) | 12.192 | 5.409 | 15.860 | 90.00 | 108.93 | 90.00 | -674.651 eV | 0.97% | 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.