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) | 8.941 | 7.445 | 20.759 | 90.00 | 106.33 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 9.258 | 7.265 | 20.009 | 90.00 | 106.89 | 90.00 | -900.371 eV | 1.65% | Download CIF |
| MACE-OFF | P21/c (14) | 8.866 | 7.198 | 20.742 | 90.00 | 106.18 | 90.00 | -134424.140 kJ/mol | 0.72% | Download CIF |
| UMA Best | P21/c (14) | 9.004 | 7.388 | 20.903 | 90.00 | 106.68 | 90.00 | -899.169 eV | 0.39% | Download CIF |
| GAFF+MACE | P21/c (14) | 9.166 | 7.460 | 19.885 | 90.00 | 105.02 | 90.00 | -900.423 eV | 1.28% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 8.875 | 7.125 | 20.697 | 90.00 | 105.67 | 90.00 | -134424.177 kJ/mol | 0.95% | Download CIF |
| GAFF+UMA | P21/c (14) | 9.049 | 8.007 | 19.238 | 90.00 | 102.72 | 90.00 | -898.312 eV | 3.02% | 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.