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) | 13.979 | 8.433 | 14.237 | 90.00 | 91.87 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 13.203 | 8.227 | 14.518 | 90.00 | 90.86 | 90.00 | -1118.061 eV | 1.76% | Download CIF |
| MACE-OFF | P21/c (14) | 13.847 | 8.350 | 14.074 | 90.00 | 92.34 | 90.00 | -122444.672 kJ/mol | 0.56% | Download CIF |
| UMA Best | P21/c (14) | 13.985 | 8.434 | 14.241 | 90.00 | 91.88 | 90.00 | -1113.391 eV | 0.01% | Download CIF |
| GAFF+MACE | P21/c (14) | 13.191 | 8.234 | 14.531 | 90.00 | 91.01 | 90.00 | -1118.054 eV | 1.76% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 13.643 | 8.318 | 14.173 | 90.00 | 92.68 | 90.00 | -122444.763 kJ/mol | 0.78% | Download CIF |
| GAFF+UMA | P21/c (14) | 13.882 | 8.399 | 14.309 | 90.00 | 91.87 | 90.00 | -1113.396 eV | 0.27% | 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.