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) | 8.027 | 22.989 | 11.369 | 90.00 | 132.63 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 7.801 | 22.342 | 11.330 | 90.00 | 133.28 | 90.00 | -1044.865 eV | 1.06% | Download CIF |
| MACE-OFF | P21/c (14) | 7.920 | 22.858 | 10.883 | 90.00 | 132.94 | 90.00 | -118151.109 kJ/mol | 1.06% | Download CIF |
| UMA Best | P21/c (14) | 8.014 | 22.928 | 11.359 | 90.00 | 132.70 | 90.00 | -1038.450 eV | 0.09% | Download CIF |
| GAFF+MACE | P21/c (14) | 7.822 | 22.351 | 11.344 | 90.00 | 133.30 | 90.00 | -1044.843 eV | 0.99% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 7.930 | 22.898 | 10.695 | 90.00 | 131.70 | 90.00 | -118151.098 kJ/mol | 1.34% | Download CIF |
| GAFF+UMA | P21/c (14) | 8.025 | 22.669 | 11.397 | 90.00 | 132.65 | 90.00 | -1038.444 eV | 0.28% | 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.