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) | 7.468 | 15.348 | 18.528 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | P212121 (19) | 7.312 | 15.106 | 18.411 | 90.00 | 90.00 | 90.00 | -1377.900 eV | 0.72% | Download CIF |
| MACE-OFF | P212121 (19) | 7.075 | 15.337 | 18.186 | 90.00 | 90.00 | 90.00 | -141464.664 kJ/mol | 1.20% | Download CIF |
| UMA Best | P212121 (19) | 7.467 | 15.354 | 18.542 | 90.00 | 90.00 | 90.00 | -1371.800 eV | 0.02% | Download CIF |
| GAFF+MACE | P212121 (19) | 7.204 | 15.186 | 18.601 | 90.00 | 90.00 | 90.00 | -1377.949 eV | 0.83% | Download CIF |
| GAFF+MACE-OFF | P212121 (19) | 6.882 | 15.456 | 18.632 | 90.00 | 90.00 | 90.00 | -141464.409 kJ/mol | 1.52% | Download CIF |
| GAFF+UMA | P212121 (19) | 7.223 | 15.435 | 18.998 | 90.00 | 90.00 | 90.00 | -1371.784 eV | 1.06% | 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.