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) | 14.893 | 12.302 | 15.649 | 90.00 | 108.45 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 14.870 | 11.986 | 15.290 | 90.00 | 108.18 | 90.00 | -1814.587 eV | 0.86% | Download CIF |
| MACE-OFF | P21/c (14) | 14.797 | 12.283 | 15.419 | 90.00 | 109.26 | 90.00 | -242572.977 kJ/mol | 0.45% | Download CIF |
| UMA Best | P21/c (14) | 14.888 | 12.285 | 15.637 | 90.00 | 108.41 | 90.00 | -1807.810 eV | 0.04% | Download CIF |
| GAFF+MACE | P21/c (14) | 15.147 | 11.941 | 15.138 | 90.00 | 108.46 | 90.00 | -1814.637 eV | 1.32% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 14.800 | 12.264 | 15.432 | 90.00 | 109.10 | 90.00 | -242572.975 kJ/mol | 0.45% | Download CIF |
| GAFF+UMA | P21/c (14) | 14.927 | 12.182 | 15.604 | 90.00 | 107.89 | 90.00 | -1807.719 eV | 0.30% | 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.