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) | 8.450 | 5.921 | 15.748 | 90.00 | 99.99 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 8.311 | 5.768 | 15.356 | 90.00 | 99.47 | 90.00 | -489.407 eV | 1.17% | Download CIF |
| MACE-OFF | P21/c (14) | 8.526 | 5.770 | 15.177 | 90.00 | 105.47 | 90.00 | -61904.725 kJ/mol | 1.69% | Download CIF |
| UMA Best | P21/c (14) | 8.453 | 5.926 | 15.765 | 90.00 | 100.00 | 90.00 | -488.309 eV | 0.04% | Download CIF |
| GAFF+MACE | P21/c (14) | 8.651 | 5.601 | 15.423 | 90.00 | 101.41 | 90.00 | -489.298 eV | 1.77% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 8.848 | 5.689 | 14.894 | 90.00 | 108.40 | 90.00 | -61904.763 kJ/mol | 3.12% | Download CIF |
| GAFF+UMA | P21/c (14) | 8.277 | 5.911 | 15.450 | 90.00 | 104.16 | 90.00 | -488.194 eV | 1.07% | 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.