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) | 6.848 | 11.702 | 17.834 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | P212121 (19) | 6.614 | 12.148 | 17.631 | 90.00 | 90.00 | 90.00 | -984.832 eV | 1.39% | Download CIF |
| MACE-OFF | P212121 (19) | 6.984 | 10.826 | 17.554 | 90.00 | 90.00 | 90.00 | -101798.867 kJ/mol | 1.84% | Download CIF |
| UMA Best | P212121 (19) | 6.849 | 11.706 | 17.838 | 90.00 | 90.00 | 90.00 | -979.753 eV | 0.01% | Download CIF |
| GAFF+MACE | P212121 (19) | 6.599 | 12.159 | 17.673 | 90.00 | 90.00 | 90.00 | -984.783 eV | 1.41% | Download CIF |
| GAFF+MACE-OFF | P212121 (19) | 6.982 | 10.870 | 17.493 | 90.00 | 90.00 | 90.00 | -101798.844 kJ/mol | 1.83% | Download CIF |
| GAFF+UMA | P212121 (19) | 6.754 | 11.837 | 17.725 | 90.00 | 90.00 | 90.00 | -979.685 eV | 0.52% | 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.