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 | Pbcn (60) | 32.285 | 11.898 | 19.848 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE Best | Pbcn (60) | 31.790 | 11.910 | 19.843 | 90.00 | 90.00 | 90.00 | -5156.798 eV | 0.28% | Download CIF |
| MACE-OFF | Pbcn (60) | 32.298 | 11.818 | 19.461 | 90.00 | 90.00 | 90.00 | -614616.947 kJ/mol | 0.44% | Download CIF |
| UMA | Pbcn (60) | 32.350 | 11.905 | 20.135 | 90.00 | 90.00 | 90.00 | -5144.104 eV | 0.28% | Download CIF |
| GAFF+MACE | P21/c (14) | 19.870 | 31.847 | 11.864 | 90.00 | 90.03 | 90.00 | -5156.787 eV | 41.06% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 19.601 | 31.891 | 11.818 | 90.00 | 90.03 | 90.00 | -614615.524 kJ/mol | 41.30% | Download CIF |
| GAFF+UMA | P21/c (14) | 20.300 | 32.333 | 11.759 | 90.00 | 90.01 | 90.00 | -5143.063 eV | 41.61% | 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.