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) | 6.842 | 14.740 | 12.438 | 90.00 | 102.56 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 6.699 | 14.426 | 11.992 | 90.00 | 101.16 | 90.00 | -824.689 eV | 1.43% | Download CIF |
| MACE-OFF | P21/c (14) | 6.863 | 14.194 | 12.308 | 90.00 | 101.52 | 90.00 | -117573.318 kJ/mol | 0.94% | Download CIF |
| UMA Best | P21/c (14) | 6.856 | 14.778 | 12.425 | 90.00 | 102.42 | 90.00 | -814.064 eV | 0.11% | Download CIF |
| GAFF+MACE | P21/c (14) | 6.770 | 14.358 | 11.910 | 90.00 | 101.74 | 90.00 | -824.687 eV | 1.39% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 6.943 | 14.080 | 12.230 | 90.00 | 101.71 | 90.00 | -117573.312 kJ/mol | 1.35% | Download CIF |
| GAFF+UMA | P21/c (14) | 6.999 | 14.631 | 12.328 | 90.00 | 102.59 | 90.00 | -814.025 eV | 0.65% | 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.