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 (4) | 9.906 | 6.007 | 11.373 | 90.00 | 95.00 | 90.00 | - | - | Download CIF |
| MACE | P21 (4) | 9.406 | 5.890 | 11.631 | 90.00 | 90.56 | 90.00 | -455.924 eV | 1.95% | Download CIF |
| MACE-OFF | P21 (4) | 9.744 | 5.916 | 11.274 | 90.00 | 95.47 | 90.00 | -51733.884 kJ/mol | 0.71% | Download CIF |
| UMA Best | P21 (4) | 9.911 | 6.014 | 11.389 | 90.00 | 95.00 | 90.00 | -453.579 eV | 0.05% | Download CIF |
| GAFF+MACE | P21 (4) | 9.565 | 5.937 | 11.363 | 90.00 | 93.38 | 90.00 | -455.811 eV | 0.93% | Download CIF |
| GAFF+MACE-OFF | P21 (4) | 9.810 | 5.980 | 11.314 | 90.00 | 97.55 | 90.00 | -51733.826 kJ/mol | 0.56% | Download CIF |
| GAFF+UMA | P21 (4) | 9.953 | 6.096 | 11.431 | 90.00 | 96.43 | 90.00 | -453.517 eV | 0.54% | 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.