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) | 11.784 | 11.942 | 17.021 | 90.00 | 131.75 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 11.718 | 10.990 | 16.893 | 90.00 | 124.65 | 90.00 | -1235.727 eV | 2.20% | Download CIF |
| MACE-OFF | P21/c (14) | 11.148 | 11.988 | 16.278 | 90.00 | 133.12 | 90.00 | -129645.699 kJ/mol | 1.82% | Download CIF |
| UMA Best | P21/c (14) | 11.888 | 12.200 | 17.127 | 90.00 | 132.71 | 90.00 | -1231.700 eV | 0.70% | Download CIF |
| GAFF+MACE | P21/c (14) | 11.704 | 10.981 | 16.915 | 90.00 | 124.62 | 90.00 | -1235.731 eV | 2.22% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 11.553 | 12.313 | 16.582 | 90.00 | 132.96 | 90.00 | -130856.145 kJ/mol | 1.39% | Download CIF |
| GAFF+UMA | P21/c (14) | 11.910 | 12.308 | 16.970 | 90.00 | 132.85 | 90.00 | -1231.735 eV | 0.84% | 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.