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) | 7.876 | 8.388 | 14.514 | 90.00 | 118.61 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 7.798 | 8.324 | 13.841 | 90.00 | 121.87 | 90.00 | -534.024 eV | 1.37% | Download CIF |
| MACE-OFF | P21/c (14) | 7.871 | 8.257 | 14.351 | 90.00 | 120.25 | 90.00 | -68347.596 kJ/mol | 0.61% | Download CIF |
| UMA Best | P21/c (14) | 7.888 | 8.405 | 14.523 | 90.00 | 118.61 | 90.00 | -531.281 eV | 0.07% | Download CIF |
| GAFF+MACE | P21/c (14) | 7.824 | 8.337 | 13.805 | 90.00 | 122.36 | 90.00 | -534.028 eV | 1.37% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 7.960 | 8.191 | 14.313 | 90.00 | 119.16 | 90.00 | -68347.546 kJ/mol | 0.85% | Download CIF |
| GAFF+UMA | P21/c (14) | 8.046 | 8.303 | 14.679 | 90.00 | 118.04 | 90.00 | -531.215 eV | 0.77% | 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.