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) | 8.863 | 12.824 | 11.826 | 90.00 | 108.06 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 8.194 | 13.533 | 11.070 | 90.00 | 105.16 | 90.00 | -779.321 eV | 3.51% | Download CIF |
| MACE-OFF | P21/c (14) | 8.791 | 12.593 | 11.605 | 90.00 | 108.24 | 90.00 | -131410.960 kJ/mol | 0.76% | Download CIF |
| UMA Best | P21/c (14) | 8.854 | 12.921 | 11.819 | 90.00 | 107.86 | 90.00 | -769.903 eV | 0.17% | Download CIF |
| GAFF+MACE | P21/c (14) | 8.088 | 13.569 | 11.124 | 90.00 | 106.00 | 90.00 | -779.292 eV | 3.61% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 8.440 | 12.661 | 11.504 | 90.00 | 103.73 | 90.00 | -131410.924 kJ/mol | 1.86% | Download CIF |
| GAFF+UMA | P21/c (14) | 8.450 | 12.862 | 11.934 | 90.00 | 104.41 | 90.00 | -769.858 eV | 1.32% | 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.