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/c (14) | 15.934 | 12.471 | 11.436 | 90.00 | 110.48 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 15.713 | 12.334 | 11.318 | 90.00 | 111.04 | 90.00 | -1443.996 eV | 0.64% | Download CIF |
| MACE-OFF | P21/c (14) | 15.572 | 12.297 | 11.194 | 90.00 | 109.81 | 90.00 | -162088.137 kJ/mol | 1.03% | Download CIF |
| UMA Best | P21/c (14) | 15.784 | 12.485 | 11.239 | 90.00 | 110.18 | 90.00 | -1438.655 eV | 0.49% | Download CIF |
| GAFF+MACE | P21/c (14) | 15.687 | 12.252 | 11.386 | 90.00 | 111.27 | 90.00 | -1444.062 eV | 0.70% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 15.522 | 12.388 | 11.098 | 90.00 | 109.74 | 90.00 | -162088.137 kJ/mol | 1.10% | Download CIF |
| GAFF+UMA | P21/c (14) | 15.723 | 12.635 | 11.131 | 90.00 | 109.74 | 90.00 | -1438.647 eV | 0.95% | 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.