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) | 9.192 | 10.747 | 18.978 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | P212121 (19) | 8.981 | 10.223 | 18.691 | 90.00 | 90.00 | 90.00 | -1237.754 eV | 1.45% | Download CIF |
| MACE-OFF | P212121 (19) | 9.036 | 10.715 | 18.679 | 90.00 | 90.00 | 90.00 | -147722.956 kJ/mol | 0.60% | Download CIF |
| UMA Best | P212121 (19) | 9.202 | 10.756 | 18.991 | 90.00 | 90.00 | 90.00 | -1232.477 eV | 0.04% | Download CIF |
| GAFF+MACE | P212121 (19) | 8.983 | 10.219 | 18.685 | 90.00 | 90.00 | 90.00 | -1237.754 eV | 1.46% | Download CIF |
| GAFF+MACE-OFF | P212121 (19) | 9.102 | 10.659 | 18.287 | 90.00 | 90.00 | 90.00 | -147723.176 kJ/mol | 0.91% | Download CIF |
| GAFF+UMA | P212121 (19) | 9.267 | 10.752 | 18.687 | 90.00 | 90.00 | 90.00 | -1232.344 eV | 0.40% | 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.