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) | 7.925 | 15.854 | 15.306 | 90.00 | 120.37 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 7.788 | 15.640 | 15.075 | 90.00 | 119.83 | 90.00 | -1113.667 eV | 0.81% | Download CIF |
| MACE-OFF | P21/c (14) | 7.834 | 15.339 | 14.738 | 90.00 | 118.70 | 90.00 | -136846.195 kJ/mol | 1.51% | Download CIF |
| UMA Best | P21/c (14) | 7.821 | 15.778 | 15.257 | 90.00 | 120.21 | 90.00 | -1110.430 eV | 0.37% | Download CIF |
| GAFF+MACE | P21/c (14) | 7.918 | 15.323 | 15.094 | 90.00 | 118.72 | 90.00 | -1113.857 eV | 0.96% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 7.951 | 15.100 | 14.934 | 90.00 | 118.85 | 90.00 | -136846.089 kJ/mol | 1.39% | Download CIF |
| GAFF+UMA | P21/c (14) | 8.086 | 15.493 | 15.257 | 90.00 | 119.84 | 90.00 | -1110.128 eV | 0.82% | 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.