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) | 4.912 | 12.843 | 27.493 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | P212121 (19) | 4.947 | 12.681 | 27.084 | 90.00 | 90.00 | 90.00 | -1148.873 eV | 0.58% | Download CIF |
| MACE-OFF | P212121 (19) | 4.906 | 12.805 | 27.207 | 90.00 | 90.00 | 90.00 | -136980.684 kJ/mol | 0.24% | Download CIF |
| UMA Best | P212121 (19) | 4.909 | 12.873 | 27.568 | 90.00 | 90.00 | 90.00 | -1144.865 eV | 0.09% | Download CIF |
| GAFF+MACE | P212121 (19) | 4.959 | 12.582 | 27.037 | 90.00 | 90.00 | 90.00 | -1148.868 eV | 0.78% | Download CIF |
| GAFF+MACE-OFF | P212121 (19) | 4.928 | 12.652 | 27.195 | 90.00 | 90.00 | 90.00 | -136980.713 kJ/mol | 0.48% | Download CIF |
| GAFF+UMA | P212121 (19) | 4.910 | 12.757 | 27.666 | 90.00 | 90.00 | 90.00 | -1144.833 eV | 0.22% | 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.