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) | 6.075 | 10.596 | 21.684 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | P212121 (19) | 6.007 | 10.383 | 21.346 | 90.00 | 90.00 | 90.00 | -930.077 eV | 0.78% | Download CIF |
| MACE-OFF | P212121 (19) | 6.002 | 10.517 | 21.320 | 90.00 | 90.00 | 90.00 | -95763.743 kJ/mol | 0.60% | Download CIF |
| UMA Best | P212121 (19) | 6.077 | 10.601 | 21.688 | 90.00 | 90.00 | 90.00 | -927.325 eV | 0.02% | Download CIF |
| GAFF+MACE | P212121 (19) | 5.897 | 10.669 | 21.049 | 90.00 | 90.00 | 90.00 | -930.022 eV | 1.09% | Download CIF |
| GAFF+MACE-OFF | P212121 (19) | 5.873 | 10.800 | 21.159 | 90.00 | 90.00 | 90.00 | -95763.660 kJ/mol | 1.28% | Download CIF |
| GAFF+UMA | P212121 (19) | 5.923 | 10.811 | 21.524 | 90.00 | 90.00 | 90.00 | -927.233 eV | 0.88% | 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.