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) | 13.784 | 16.724 | 6.868 | 90.00 | 90.60 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 13.393 | 16.702 | 6.989 | 90.00 | 90.17 | 90.00 | -1089.634 eV | 0.83% | Download CIF |
| MACE-OFF | P21/c (14) | 13.593 | 16.602 | 6.622 | 90.00 | 90.89 | 90.00 | -114670.084 kJ/mol | 0.98% | Download CIF |
| UMA Best | P21/c (14) | 13.790 | 16.728 | 6.869 | 90.00 | 90.61 | 90.00 | -1085.703 eV | 0.02% | Download CIF |
| GAFF+MACE | P21/c (14) | 13.287 | 16.750 | 7.038 | 90.00 | 90.52 | 90.00 | -1089.649 eV | 1.05% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 13.508 | 16.625 | 6.643 | 90.00 | 91.22 | 90.00 | -114670.083 kJ/mol | 1.04% | Download CIF |
| GAFF+UMA | P21/c (14) | 13.732 | 16.748 | 6.842 | 90.00 | 90.92 | 90.00 | -1085.715 eV | 0.18% | 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.