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) | 7.123 | 16.792 | 14.035 | 90.00 | 106.77 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 7.000 | 16.800 | 13.631 | 90.00 | 106.34 | 90.00 | -1097.353 eV | 0.81% | Download CIF |
| MACE-OFF | P21/c (14) | 6.957 | 16.351 | 13.886 | 90.00 | 106.47 | 90.00 | -112528.358 kJ/mol | 1.03% | Download CIF |
| UMA Best | P21/c (14) | 7.102 | 16.751 | 13.990 | 90.00 | 106.73 | 90.00 | -1092.177 eV | 0.15% | Download CIF |
| GAFF+MACE | P21/c (14) | 6.972 | 16.775 | 13.716 | 90.00 | 106.89 | 90.00 | -1097.337 eV | 0.76% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 6.901 | 16.281 | 14.197 | 90.00 | 109.07 | 90.00 | -112528.348 kJ/mol | 1.43% | Download CIF |
| GAFF+UMA | P21/c (14) | 7.070 | 16.589 | 14.126 | 90.00 | 107.65 | 90.00 | -1092.162 eV | 0.51% | 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.