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) | 14.266 | 6.787 | 24.760 | 90.00 | 105.87 | 90.00 | - | - | Download CIF |
| MACE Best | P21/c (14) | 14.266 | 6.787 | 24.760 | 90.00 | 105.87 | 90.00 | - | 0.00% | Download CIF |
| MACE-OFF | P21/c (14) | 14.375 | 6.492 | 24.657 | 90.00 | 107.28 | 90.00 | -325106.462 kJ/mol | 1.05% | Download CIF |
| UMA | P21/c (14) | 14.652 | 6.968 | 25.375 | 90.00 | 105.97 | 90.00 | -1313.025 eV | 1.32% | Download CIF |
| GAFF+MACE | P21/c (14) | 14.266 | 6.787 | 24.760 | 90.00 | 105.87 | 90.00 | - | 0.00% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 14.431 | 6.547 | 24.495 | 90.00 | 107.25 | 90.00 | -325106.375 kJ/mol | 1.09% | Download CIF |
| GAFF+UMA | P21/c (14) | 14.961 | 6.933 | 25.281 | 90.00 | 107.22 | 90.00 | -1313.010 eV | 1.65% | 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.