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/m (11) | 6.947 | 6.246 | 10.760 | 90.00 | 104.23 | 90.00 | - | - | Download CIF |
| MACE | P21/m (11) | 6.682 | 6.604 | 9.776 | 90.00 | 105.61 | 90.00 | -279.608 eV | 3.24% | Download CIF |
| MACE-OFF | P21/m (11) | 6.683 | 5.857 | 10.406 | 90.00 | 104.51 | 90.00 | -42816.637 kJ/mol | 2.25% | Download CIF |
| UMA Best | P21/m (11) | 7.009 | 6.306 | 10.927 | 90.00 | 105.53 | 90.00 | -279.520 eV | 0.69% | Download CIF |
| GAFF+MACE | P21/m (11) | 6.666 | 6.120 | 10.528 | 90.00 | 105.47 | 90.00 | -279.280 eV | 1.49% | Download CIF |
| GAFF+MACE-OFF | P21/m (11) | 6.704 | 5.873 | 10.713 | 90.00 | 106.34 | 90.00 | -42816.595 kJ/mol | 1.85% | Download CIF |
| GAFF+UMA | P21/m (11) | 6.957 | 6.308 | 11.109 | 90.00 | 105.89 | 90.00 | -279.461 eV | 0.88% | 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.