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) | 9.016 | 9.383 | 15.679 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | P212121 (19) | 8.839 | 8.992 | 15.190 | 90.00 | 90.00 | 90.00 | -872.198 eV | 1.54% | Download CIF |
| MACE-OFF | P212121 (19) | 8.834 | 8.931 | 15.491 | 90.00 | 90.00 | 90.00 | -89767.254 kJ/mol | 1.34% | Download CIF |
| UMA Best | P212121 (19) | 8.994 | 9.190 | 15.622 | 90.00 | 90.00 | 90.00 | -871.060 eV | 0.44% | Download CIF |
| GAFF+MACE | P212121 (19) | 8.845 | 8.972 | 15.631 | 90.00 | 90.00 | 90.00 | -871.606 eV | 1.10% | Download CIF |
| GAFF+MACE-OFF | P212121 (19) | 8.736 | 8.958 | 15.681 | 90.00 | 90.00 | 90.00 | -89767.206 kJ/mol | 1.28% | Download CIF |
| GAFF+UMA | P212121 (19) | 8.906 | 9.242 | 15.820 | 90.00 | 90.00 | 90.00 | -870.997 eV | 0.60% | 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.