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) | 7.967 | 6.006 | 10.391 | 90.00 | 118.79 | 90.00 | - | - | Download CIF |
| MACE Best | P21/c (14) | 7.967 | 6.006 | 10.391 | 90.00 | 118.79 | 90.00 | - | 0.00% | Download CIF |
| MACE-OFF | P21/c (14) | 7.871 | 5.700 | 10.129 | 90.00 | 119.41 | 90.00 | -56364.773 kJ/mol | 1.53% | Download CIF |
| UMA | P21/c (14) | 8.269 | 5.961 | 10.871 | 90.00 | 118.93 | 90.00 | -282.095 eV | 1.54% | Download CIF |
| GAFF+MACE | P21/c (14) | 8.130 | 5.898 | 10.751 | 90.00 | 116.12 | 90.00 | -281.945 eV | 1.47% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 8.198 | 5.868 | 10.911 | 90.00 | 125.66 | 90.00 | -56364.676 kJ/mol | 2.33% | Download CIF |
| GAFF+UMA | P21/c (14) | 8.370 | 5.941 | 11.208 | 90.00 | 122.09 | 90.00 | -282.093 eV | 2.64% | 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.