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 | C2/c (15) | 23.330 | 6.207 | 10.009 | 90.00 | 109.60 | 90.00 | - | - | Download CIF |
| MACE | C2/c (15) | 23.861 | 6.175 | 9.162 | 90.00 | 108.74 | 90.00 | -799.744 eV | 1.96% | Download CIF |
| MACE-OFF | C2/c (15) | 23.899 | 6.263 | 9.430 | 90.00 | 110.73 | 90.00 | -135587.588 kJ/mol | 1.63% | Download CIF |
| UMA Best | C2/c (15) | 23.609 | 6.221 | 10.063 | 90.00 | 109.90 | 90.00 | -793.420 eV | 0.36% | Download CIF |
| GAFF+MACE | P-1 (2) | 6.132 | 9.610 | 12.036 | 112.07 | 96.47 | 90.38 | -399.928 eV | 28.09% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 6.305 | 9.437 | 11.785 | 110.61 | 97.45 | 90.89 | -67793.664 kJ/mol | 26.91% | Download CIF |
| GAFF+UMA | P-1 (2) | 6.346 | 9.971 | 11.773 | 66.88 | 85.45 | 89.82 | -396.476 eV | 29.57% | 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.