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) | 11.842 | 6.089 | 21.278 | 90.00 | 106.69 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 11.776 | 5.730 | 21.451 | 90.00 | 101.60 | 90.00 | -963.899 eV | 1.68% | Download CIF |
| MACE-OFF | P21/c (14) | 11.488 | 5.956 | 21.195 | 90.00 | 107.80 | 90.00 | -107562.784 kJ/mol | 1.03% | Download CIF |
| UMA Best | P21/c (14) | 11.846 | 6.091 | 21.287 | 90.00 | 106.71 | 90.00 | -962.927 eV | 0.02% | Download CIF |
| GAFF+MACE | P21/c (14) | 10.297 | 6.334 | 22.854 | 90.00 | 110.06 | 90.00 | -963.851 eV | 4.39% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 10.860 | 6.156 | 22.144 | 90.00 | 105.81 | 90.00 | -107562.330 kJ/mol | 2.33% | Download CIF |
| GAFF+UMA | P21/c (14) | 10.989 | 6.237 | 22.291 | 90.00 | 105.59 | 90.00 | -962.553 eV | 2.50% | 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.