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) | 6.896 | 10.069 | 18.424 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | P212121 (19) | 6.952 | 9.705 | 17.196 | 90.00 | 90.00 | 90.00 | -866.999 eV | 1.85% | Download CIF |
| MACE-OFF | P212121 (19) | 6.818 | 9.581 | 17.796 | 90.00 | 90.00 | 90.00 | -97823.458 kJ/mol | 1.56% | Download CIF |
| UMA Best | P212121 (19) | 6.881 | 9.858 | 18.247 | 90.00 | 90.00 | 90.00 | -862.717 eV | 0.55% | Download CIF |
| GAFF+MACE | P212121 (19) | 6.942 | 9.493 | 17.484 | 90.00 | 90.00 | 90.00 | -866.951 eV | 1.91% | Download CIF |
| GAFF+MACE-OFF | P212121 (19) | 6.921 | 9.428 | 17.741 | 90.00 | 90.00 | 90.00 | -97823.499 kJ/mol | 1.74% | Download CIF |
| GAFF+UMA | P212121 (19) | 6.996 | 9.694 | 18.116 | 90.00 | 90.00 | 90.00 | -862.715 eV | 1.14% | 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.