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) | 14.968 | 11.321 | 8.133 | 90.00 | 96.89 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 14.785 | 11.276 | 8.060 | 90.00 | 98.11 | 90.00 | -946.422 eV | 0.53% | Download CIF |
| MACE-OFF | P21/c (14) | 14.830 | 11.155 | 8.044 | 90.00 | 95.82 | 90.00 | -124130.622 kJ/mol | 0.68% | Download CIF |
| UMA Best | P21/c (14) | 14.986 | 11.342 | 8.140 | 90.00 | 96.92 | 90.00 | -940.972 eV | 0.07% | Download CIF |
| GAFF+MACE | P21/c (14) | 14.909 | 11.292 | 7.941 | 90.00 | 99.27 | 90.00 | -946.429 eV | 0.72% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 14.921 | 11.116 | 7.983 | 90.00 | 96.17 | 90.00 | -124130.554 kJ/mol | 0.73% | Download CIF |
| GAFF+UMA | P21/c (14) | 15.172 | 11.472 | 8.009 | 90.00 | 97.81 | 90.00 | -940.882 eV | 0.79% | 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.