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) | 8.802 | 6.993 | 11.553 | 90.00 | 92.27 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 7.807 | 6.573 | 13.761 | 90.00 | 92.43 | 90.00 | -451.426 eV | 6.08% | Download CIF |
| MACE-OFF | P21/c (14) | 8.776 | 6.890 | 11.328 | 90.00 | 91.81 | 90.00 | -72618.889 kJ/mol | 0.66% | Download CIF |
| UMA Best | P21/c (14) | 8.825 | 7.010 | 11.560 | 90.00 | 92.19 | 90.00 | -444.177 eV | 0.10% | Download CIF |
| GAFF+MACE | P21/c (14) | 9.004 | 6.612 | 11.861 | 90.00 | 91.54 | 90.00 | -449.918 eV | 1.80% | Download CIF |
| GAFF+MACE-OFF | P21 (4) | 9.120 | 6.738 | 11.135 | 90.00 | 91.49 | 90.00 | -72618.848 kJ/mol | 1.89% | Download CIF |
| GAFF+UMA | P21 (4) | 9.029 | 6.954 | 11.422 | 90.00 | 92.03 | 90.00 | -444.123 eV | 0.74% | 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.