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 | Pna21 (33) | 6.923 | 19.516 | 6.518 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | Pna21 (33) | 6.792 | 20.448 | 6.607 | 90.00 | 90.00 | 90.00 | -531.896 eV | 1.34% | Download CIF |
| MACE-OFF | Pna21 (33) | 6.612 | 20.196 | 6.324 | 90.00 | 90.00 | 90.00 | -109796.601 kJ/mol | 1.83% | Download CIF |
| UMA Best | Pna21 (33) | 7.038 | 20.157 | 6.633 | 90.00 | 90.00 | 90.00 | -531.631 eV | 1.12% | Download CIF |
| GAFF+MACE | Pna21 (33) | 6.811 | 20.312 | 6.638 | 90.00 | 90.00 | 90.00 | -531.842 eV | 1.26% | Download CIF |
| GAFF+MACE-OFF | Pna21 (33) | 6.477 | 20.395 | 6.455 | 90.00 | 90.00 | 90.00 | -109796.622 kJ/mol | 1.99% | Download CIF |
| GAFF+UMA | Pna21 (33) | 7.109 | 20.032 | 6.649 | 90.00 | 90.00 | 90.00 | -531.581 eV | 1.22% | 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.