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) | 5.554 | 16.946 | 13.311 | 90.00 | 111.72 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 5.629 | 16.102 | 13.665 | 90.00 | 114.08 | 90.00 | -782.950 eV | 1.72% | Download CIF |
| MACE-OFF | P21/c (14) | 5.089 | 15.943 | 12.050 | 90.00 | 114.39 | 90.00 | -80375.686 kJ/mol | 4.21% | Download CIF |
| UMA Best | P21/c (14) | 5.517 | 16.817 | 13.226 | 90.00 | 111.82 | 90.00 | -781.013 eV | 0.35% | Download CIF |
| GAFF+MACE | P21/c (14) | 5.584 | 16.565 | 13.382 | 90.00 | 112.84 | 90.00 | -782.859 eV | 0.66% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 5.460 | 16.133 | 13.334 | 90.00 | 112.68 | 90.00 | -81307.035 kJ/mol | 1.20% | Download CIF |
| GAFF+UMA | P21/c (14) | 5.513 | 16.760 | 13.236 | 90.00 | 111.82 | 90.00 | -780.991 eV | 0.41% | 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.