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) | 5.364 | 11.516 | 12.410 | 90.00 | 104.79 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 5.233 | 11.901 | 12.226 | 90.00 | 105.97 | 90.00 | -489.784 eV | 1.32% | Download CIF |
| MACE-OFF | P21/c (14) | 5.325 | 11.335 | 12.239 | 90.00 | 105.38 | 90.00 | -61904.861 kJ/mol | 0.67% | Download CIF |
| UMA Best | P21/c (14) | 5.361 | 11.517 | 12.396 | 90.00 | 104.83 | 90.00 | -488.300 eV | 0.03% | Download CIF |
| GAFF+MACE | P21/c (14) | 4.888 | 13.129 | 11.863 | 90.00 | 102.08 | 90.00 | -489.871 eV | 4.80% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 5.323 | 11.301 | 12.434 | 90.00 | 106.83 | 90.00 | -61904.845 kJ/mol | 0.66% | Download CIF |
| GAFF+UMA | P21/c (14) | 5.220 | 11.728 | 12.585 | 90.00 | 105.70 | 90.00 | -488.216 eV | 1.07% | 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.