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) | 6.336 | 10.912 | 33.220 | 90.00 | 93.53 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 6.321 | 10.908 | 33.187 | 90.00 | 93.97 | 90.00 | -1640.137 eV | 0.10% | Download CIF |
| MACE-OFF | P21/c (14) | 6.191 | 10.773 | 32.803 | 90.00 | 92.72 | 90.00 | -162893.429 kJ/mol | 0.88% | Download CIF |
| UMA Best | P21/c (14) | 6.337 | 10.915 | 33.227 | 90.00 | 93.53 | 90.00 | -1634.286 eV | 0.01% | Download CIF |
| GAFF+MACE | P21/c (14) | 6.276 | 11.003 | 32.985 | 90.00 | 93.70 | 90.00 | -1639.760 eV | 0.43% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 6.232 | 10.907 | 32.831 | 90.00 | 92.53 | 90.00 | -162893.324 kJ/mol | 0.57% | Download CIF |
| GAFF+UMA | P21/c (14) | 6.337 | 11.007 | 32.892 | 90.00 | 92.48 | 90.00 | -1634.218 eV | 0.41% | 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.