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) | 12.836 | 6.926 | 11.915 | 90.00 | 90.11 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 12.447 | 7.057 | 11.576 | 90.00 | 92.81 | 90.00 | -724.976 eV | 1.54% | Download CIF |
| MACE-OFF | P21/c (14) | 12.624 | 6.761 | 11.783 | 90.00 | 90.71 | 90.00 | -92883.967 kJ/mol | 0.91% | Download CIF |
| UMA Best | P21/c (14) | 12.821 | 6.921 | 11.901 | 90.00 | 90.17 | 90.00 | -723.565 eV | 0.06% | Download CIF |
| GAFF+MACE | P21/c (14) | 12.411 | 7.438 | 11.209 | 90.00 | 91.20 | 90.00 | -724.865 eV | 2.87% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 12.733 | 7.316 | 11.008 | 90.00 | 91.19 | 90.00 | -92884.132 kJ/mol | 2.44% | Download CIF |
| GAFF+UMA | P21/c (14) | 12.826 | 7.550 | 11.084 | 90.00 | 90.25 | 90.00 | -723.413 eV | 2.69% | 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.