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) | 8.342 | 7.343 | 21.059 | 90.00 | 93.83 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 8.536 | 6.830 | 21.257 | 90.00 | 91.91 | 90.00 | -883.336 eV | 1.89% | Download CIF |
| MACE-OFF | P21/c (14) | 8.282 | 7.138 | 20.965 | 90.00 | 94.15 | 90.00 | -110059.499 kJ/mol | 0.69% | Download CIF |
| UMA Best | P21/c (14) | 8.356 | 7.352 | 21.107 | 90.00 | 93.74 | 90.00 | -879.829 eV | 0.10% | Download CIF |
| GAFF+MACE | P21/c (14) | 8.376 | 7.163 | 20.593 | 90.00 | 91.17 | 90.00 | -883.273 eV | 1.09% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 8.177 | 7.265 | 20.616 | 90.00 | 92.04 | 90.00 | -110059.433 kJ/mol | 1.02% | Download CIF |
| GAFF+UMA | P21/c (14) | 8.348 | 7.381 | 20.985 | 90.00 | 90.47 | 90.00 | -879.660 eV | 0.47% | 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.