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) | 13.362 | 9.765 | 14.883 | 90.00 | 91.29 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 13.263 | 9.276 | 14.454 | 90.00 | 90.55 | 90.00 | -1208.009 eV | 1.51% | Download CIF |
| MACE-OFF | P21/c (14) | 13.307 | 9.734 | 14.156 | 90.00 | 91.63 | 90.00 | -165124.838 kJ/mol | 0.97% | Download CIF |
| UMA Best | P21/c (14) | 13.367 | 9.770 | 14.886 | 90.00 | 91.28 | 90.00 | -1199.491 eV | 0.02% | Download CIF |
| GAFF+MACE | P21/c (14) | 13.391 | 9.661 | 14.102 | 90.00 | 94.28 | 90.00 | -1207.634 eV | 1.37% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 13.594 | 9.718 | 14.077 | 90.00 | 94.58 | 90.00 | -165124.662 kJ/mol | 1.58% | Download CIF |
| GAFF+UMA | P21/c (14) | 13.598 | 9.785 | 14.816 | 90.00 | 91.49 | 90.00 | -1199.468 eV | 0.42% | 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.