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) | 12.258 | 17.271 | 18.986 | 90.00 | 129.13 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 12.200 | 16.808 | 19.156 | 90.00 | 128.83 | 90.00 | -2066.544 eV | 0.70% | Download CIF |
| MACE-OFF | P21/c (14) | 12.313 | 16.895 | 18.650 | 90.00 | 130.51 | 90.00 | -267785.865 kJ/mol | 0.86% | Download CIF |
| UMA Best | P21/c (14) | 12.260 | 17.275 | 18.988 | 90.00 | 129.13 | 90.00 | -2058.227 eV | 0.01% | Download CIF |
| GAFF+MACE | P21/c (14) | 12.204 | 16.508 | 19.246 | 90.00 | 128.10 | 90.00 | -2066.424 eV | 1.13% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 12.333 | 16.248 | 18.514 | 90.00 | 128.70 | 90.00 | -267785.900 kJ/mol | 1.54% | Download CIF |
| GAFF+UMA | P21/c (14) | 12.265 | 16.448 | 18.998 | 90.00 | 125.79 | 90.00 | -2057.839 eV | 1.13% | 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.