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) | 11.864 | 7.434 | 12.216 | 90.00 | 110.05 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 11.489 | 7.736 | 11.689 | 90.00 | 108.50 | 90.00 | -693.719 eV | 2.07% | Download CIF |
| MACE-OFF | P21/c (14) | 11.887 | 7.145 | 11.896 | 90.00 | 110.26 | 90.00 | -82399.167 kJ/mol | 1.14% | Download CIF |
| UMA Best | P21/c (14) | 11.866 | 7.434 | 12.221 | 90.00 | 110.05 | 90.00 | -690.943 eV | 0.01% | Download CIF |
| GAFF+MACE | P21/c (14) | 11.440 | 7.905 | 11.453 | 90.00 | 107.61 | 90.00 | -693.748 eV | 2.92% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 11.884 | 7.114 | 11.863 | 90.00 | 110.74 | 90.00 | -82399.172 kJ/mol | 1.29% | Download CIF |
| GAFF+UMA | P21/c (14) | 11.791 | 7.324 | 12.201 | 90.00 | 110.75 | 90.00 | -690.863 eV | 0.44% | 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.