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) | 8.972 | 7.926 | 15.462 | 90.00 | 90.20 | 90.00 | - | - | Download CIF |
| MACE | P21 (4) | 8.458 | 7.474 | 15.230 | 90.00 | 90.13 | 90.00 | -703.769 eV | 2.16% | Download CIF |
| MACE-OFF | P21/m (11) | 7.964 | 6.785 | 13.987 | 90.00 | 90.70 | 90.00 | -86134.012 kJ/mol | 5.91% | Download CIF |
| UMA Best | P21 (4) | 8.959 | 7.922 | 15.455 | 90.00 | 90.22 | 90.00 | -697.867 eV | 0.04% | Download CIF |
| GAFF+MACE | P21 (4) | 8.501 | 7.475 | 15.163 | 90.00 | 90.19 | 90.00 | -703.650 eV | 2.15% | Download CIF |
| GAFF+MACE-OFF | P21 (4) | 8.742 | 7.540 | 15.091 | 90.00 | 90.65 | 90.00 | -86976.308 kJ/mol | 1.68% | Download CIF |
| GAFF+UMA | P21 (4) | 8.942 | 7.778 | 15.460 | 90.00 | 90.35 | 90.00 | -697.791 eV | 0.38% | 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.