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) | 4.777 | 13.792 | 18.012 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | P212121 (19) | 4.673 | 13.709 | 16.992 | 90.00 | 90.00 | 90.00 | -786.026 eV | 1.41% | Download CIF |
| MACE-OFF | P212121 (19) | 4.644 | 13.767 | 17.918 | 90.00 | 90.00 | 90.00 | -109835.455 kJ/mol | 0.58% | Download CIF |
| UMA Best | P212121 (19) | 4.795 | 13.864 | 18.069 | 90.00 | 90.00 | 90.00 | -782.629 eV | 0.20% | Download CIF |
| GAFF+MACE | P212121 (19) | 4.620 | 14.232 | 17.411 | 90.00 | 90.00 | 90.00 | -785.501 eV | 1.64% | Download CIF |
| GAFF+MACE-OFF | P212121 (19) | 4.599 | 14.044 | 17.875 | 90.00 | 90.00 | 90.00 | -109835.248 kJ/mol | 1.05% | Download CIF |
| GAFF+UMA | P212121 (19) | 4.732 | 14.166 | 18.034 | 90.00 | 90.00 | 90.00 | -782.426 eV | 0.63% | 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.