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) | 5.720 | 31.391 | 10.182 | 90.00 | 98.79 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 5.269 | 32.702 | 10.343 | 90.00 | 97.64 | 90.00 | -1231.278 eV | 2.38% | Download CIF |
| MACE-OFF Best | P21/c (14) | 5.714 | 31.377 | 10.171 | 90.00 | 98.67 | 90.00 | -162417.155 kJ/mol | 0.05% | Download CIF |
| UMA | P21/c (14) | 5.750 | 31.853 | 10.219 | 90.00 | 98.60 | 90.00 | -1229.847 eV | 0.41% | Download CIF |
| GAFF+MACE | P21/c (14) | 5.257 | 32.549 | 10.399 | 90.00 | 97.23 | 90.00 | -1231.166 eV | 2.46% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 5.700 | 31.221 | 10.179 | 90.00 | 97.66 | 90.00 | -162417.201 kJ/mol | 0.26% | Download CIF |
| GAFF+UMA | P21/c (14) | 5.734 | 32.037 | 10.251 | 90.00 | 98.74 | 90.00 | -1229.872 eV | 0.50% | 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.