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) | 11.206 | 6.516 | 17.160 | 90.00 | 121.73 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 11.249 | 6.792 | 15.288 | 90.00 | 124.38 | 90.00 | -672.834 eV | 2.83% | Download CIF |
| MACE-OFF | P21/c (14) | 10.866 | 6.308 | 16.533 | 90.00 | 120.22 | 90.00 | -78783.325 kJ/mol | 1.79% | Download CIF |
| UMA Best | P21/c (14) | 11.210 | 6.519 | 17.165 | 90.00 | 121.73 | 90.00 | -671.099 eV | 0.02% | Download CIF |
| GAFF+MACE | P21/c (14) | 11.221 | 6.865 | 15.152 | 90.00 | 124.25 | 90.00 | -672.885 eV | 3.10% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 10.863 | 6.196 | 16.972 | 90.00 | 121.55 | 90.00 | -78783.319 kJ/mol | 1.53% | Download CIF |
| GAFF+UMA | P21/c (14) | 11.492 | 5.961 | 18.255 | 90.00 | 125.46 | 90.00 | -670.960 eV | 3.25% | 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.