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) | 11.790 | 8.770 | 14.061 | 90.00 | 113.86 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 12.128 | 8.214 | 13.870 | 90.00 | 112.25 | 90.00 | -874.924 eV | 1.91% | Download CIF |
| MACE-OFF | P21/c (14) | 11.756 | 8.438 | 13.987 | 90.00 | 113.82 | 90.00 | -115832.270 kJ/mol | 0.77% | Download CIF |
| UMA Best | P21/c (14) | 11.785 | 8.669 | 14.057 | 90.00 | 113.98 | 90.00 | -873.504 eV | 0.21% | Download CIF |
| GAFF+MACE | P21/c (14) | 12.132 | 8.223 | 13.862 | 90.00 | 112.40 | 90.00 | -874.912 eV | 1.90% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 11.713 | 8.490 | 13.843 | 90.00 | 114.14 | 90.00 | -115832.362 kJ/mol | 0.93% | Download CIF |
| GAFF+UMA | P21/c (14) | 11.709 | 8.697 | 14.034 | 90.00 | 113.97 | 90.00 | -873.416 eV | 0.30% | 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.