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) | 13.991 | 8.848 | 24.201 | 90.00 | 121.97 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 13.672 | 8.521 | 23.730 | 90.00 | 121.90 | 90.00 | -1711.762 eV | 1.33% | Download CIF |
| MACE-OFF | P21/c (14) | 13.617 | 8.649 | 23.728 | 90.00 | 121.58 | 90.00 | -183024.826 kJ/mol | 1.18% | Download CIF |
| UMA Best | P21/c (14) | 13.994 | 8.848 | 24.208 | 90.00 | 121.98 | 90.00 | -1704.662 eV | 0.01% | Download CIF |
| GAFF+MACE | P21/c (14) | 13.677 | 8.487 | 23.635 | 90.00 | 121.54 | 90.00 | -1711.790 eV | 1.48% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 14.011 | 8.436 | 24.134 | 90.00 | 122.19 | 90.00 | -183024.649 kJ/mol | 0.86% | Download CIF |
| GAFF+UMA | P21/c (14) | 14.131 | 8.643 | 24.313 | 90.00 | 121.93 | 90.00 | -1704.557 eV | 0.63% | 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.