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) | 3.667 | 13.938 | 28.796 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | P212121 (19) | 3.726 | 13.855 | 28.120 | 90.00 | 90.00 | 90.00 | -999.515 eV | 0.76% | Download CIF |
| MACE-OFF | P212121 (19) | 3.633 | 13.746 | 28.394 | 90.00 | 90.00 | 90.00 | -127558.756 kJ/mol | 0.62% | Download CIF |
| UMA Best | P212121 (19) | 3.667 | 13.929 | 28.772 | 90.00 | 90.00 | 90.00 | -997.358 eV | 0.03% | Download CIF |
| GAFF+MACE | P212121 (19) | 3.773 | 13.846 | 27.826 | 90.00 | 90.00 | 90.00 | -999.507 eV | 1.15% | Download CIF |
| GAFF+MACE-OFF | P212121 (19) | 3.668 | 13.668 | 28.187 | 90.00 | 90.00 | 90.00 | -127558.754 kJ/mol | 0.68% | Download CIF |
| GAFF+UMA | P212121 (19) | 3.751 | 13.835 | 28.305 | 90.00 | 90.00 | 90.00 | -997.289 eV | 0.79% | 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.