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) | 15.104 | 8.068 | 15.009 | 90.00 | 98.92 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 14.726 | 7.976 | 14.862 | 90.00 | 99.84 | 90.00 | -1204.848 eV | 0.85% | Download CIF |
| MACE-OFF | P21/c (14) | 14.784 | 8.028 | 14.679 | 90.00 | 98.33 | 90.00 | -123249.399 kJ/mol | 0.85% | Download CIF |
| UMA Best | P21/c (14) | 15.088 | 8.063 | 14.990 | 90.00 | 98.92 | 90.00 | -1197.965 eV | 0.05% | Download CIF |
| GAFF+MACE | P21/c (14) | 14.763 | 7.992 | 14.779 | 90.00 | 100.16 | 90.00 | -1204.867 eV | 0.90% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 15.096 | 8.060 | 14.539 | 90.00 | 98.04 | 90.00 | -123249.263 kJ/mol | 0.63% | Download CIF |
| GAFF+UMA | P21/c (14) | 15.386 | 8.076 | 14.681 | 90.00 | 98.89 | 90.00 | -1197.806 eV | 0.69% | 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.