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) | 6.786 | 11.817 | 16.180 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | P212121 (19) | 6.787 | 11.421 | 16.527 | 90.00 | 90.00 | 90.00 | -810.484 eV | 0.92% | Download CIF |
| MACE-OFF Best | P212121 (19) | 6.748 | 11.785 | 16.182 | 90.00 | 90.00 | 90.00 | -135558.515 kJ/mol | 0.14% | Download CIF |
| UMA | P212121 (19) | 6.838 | 11.911 | 16.273 | 90.00 | 90.00 | 90.00 | -803.149 eV | 0.36% | Download CIF |
| GAFF+MACE | P212121 (19) | 6.784 | 11.430 | 16.542 | 90.00 | 90.00 | 90.00 | -810.485 eV | 0.92% | Download CIF |
| GAFF+MACE-OFF | P212121 (19) | 6.771 | 11.663 | 15.887 | 90.00 | 90.00 | 90.00 | -135558.440 kJ/mol | 0.55% | Download CIF |
| GAFF+UMA | P212121 (19) | 6.870 | 11.884 | 16.172 | 90.00 | 90.00 | 90.00 | -803.060 eV | 0.31% | 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.