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) | 10.376 | 12.633 | 16.831 | 90.00 | 111.11 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 10.443 | 12.399 | 15.657 | 90.00 | 108.27 | 90.00 | -1397.426 eV | 1.84% | Download CIF |
| MACE-OFF | P21/c (14) | 10.330 | 12.527 | 16.786 | 90.00 | 113.19 | 90.00 | -157716.853 kJ/mol | 0.45% | Download CIF |
| UMA Best | P21/c (14) | 10.380 | 12.638 | 16.840 | 90.00 | 111.13 | 90.00 | -1388.482 eV | 0.02% | Download CIF |
| GAFF+MACE | P21/c (14) | 10.447 | 12.411 | 15.645 | 90.00 | 108.32 | 90.00 | -1397.428 eV | 1.84% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 10.387 | 12.553 | 16.596 | 90.00 | 113.15 | 90.00 | -157716.851 kJ/mol | 0.54% | Download CIF |
| GAFF+UMA | P21/c (14) | 10.539 | 12.723 | 16.666 | 90.00 | 111.65 | 90.00 | -1388.403 eV | 0.60% | 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.