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 | P212121 (19) | 7.853 | 8.791 | 12.229 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | P212121 (19) | 7.753 | 8.949 | 11.972 | 90.00 | 90.00 | 90.00 | -470.635 eV | 0.86% | Download CIF |
| MACE-OFF | P212121 (19) | 7.782 | 8.639 | 11.800 | 90.00 | 90.00 | 90.00 | -97466.906 kJ/mol | 1.02% | Download CIF |
| UMA Best | P212121 (19) | 7.933 | 8.894 | 12.356 | 90.00 | 90.00 | 90.00 | -475.271 eV | 0.54% | Download CIF |
| GAFF+MACE | P212121 (19) | 7.723 | 9.015 | 11.942 | 90.00 | 90.00 | 90.00 | -470.631 eV | 1.09% | Download CIF |
| GAFF+MACE-OFF | P212121 (19) | 8.004 | 8.387 | 11.735 | 90.00 | 90.00 | 90.00 | -97466.949 kJ/mol | 1.76% | Download CIF |
| GAFF+UMA | P212121 (19) | 7.825 | 8.970 | 12.511 | 90.00 | 90.00 | 90.00 | -475.247 eV | 0.78% | 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.