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) | 7.518 | 10.864 | 14.772 | 90.00 | 112.80 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 7.670 | 11.052 | 14.246 | 90.00 | 114.08 | 90.00 | -742.323 eV | 1.34% | Download CIF |
| MACE-OFF | P21/c (14) | 7.246 | 10.800 | 14.771 | 90.00 | 112.62 | 90.00 | -102798.796 kJ/mol | 0.72% | Download CIF |
| UMA Best | P21/c (14) | 7.516 | 10.854 | 14.735 | 90.00 | 112.80 | 90.00 | -743.095 eV | 0.06% | Download CIF |
| GAFF+MACE | P21/c (14) | 7.681 | 11.203 | 14.238 | 90.00 | 115.89 | 90.00 | -742.350 eV | 1.77% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 7.013 | 11.029 | 14.921 | 90.00 | 112.81 | 90.00 | -102798.711 kJ/mol | 1.54% | Download CIF |
| GAFF+UMA | P21/c (14) | 7.319 | 11.063 | 14.856 | 90.00 | 112.43 | 90.00 | -742.885 eV | 0.88% | 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.