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) | 5.832 | 7.945 | 17.413 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | P212121 (19) | 6.430 | 8.180 | 16.829 | 90.00 | 90.00 | 90.00 | -418.337 eV | 2.76% | Download CIF |
| MACE-OFF | P212121 (19) | 5.690 | 7.455 | 17.766 | 90.00 | 90.00 | 90.00 | -76049.086 kJ/mol | 1.77% | Download CIF |
| UMA Best | P212121 (19) | 5.826 | 7.932 | 17.389 | 90.00 | 90.00 | 90.00 | -531.439 eV | 0.07% | Download CIF |
| GAFF+MACE | P212121 (19) | 6.069 | 7.887 | 16.425 | 90.00 | 90.00 | 90.00 | -532.773 eV | 1.74% | Download CIF |
| GAFF+MACE-OFF | P212121 (19) | 5.977 | 8.045 | 16.570 | 90.00 | 90.00 | 90.00 | -76412.851 kJ/mol | 1.43% | Download CIF |
| GAFF+UMA | P212121 (19) | 5.760 | 7.888 | 17.619 | 90.00 | 90.00 | 90.00 | -531.328 eV | 0.52% | 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.