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 | Pbca (61) | 10.145 | 11.613 | 40.006 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | Pbca (61) | 9.907 | 11.317 | 39.134 | 90.00 | 90.00 | 90.00 | -3171.010 eV | 1.18% | Download CIF |
| MACE-OFF | Pbca (61) | 9.936 | 11.439 | 39.651 | 90.00 | 90.00 | 90.00 | -317171.376 kJ/mol | 0.74% | Download CIF |
| UMA Best | Pbca (61) | 10.082 | 11.587 | 40.033 | 90.00 | 90.00 | 90.00 | -3162.513 eV | 0.15% | Download CIF |
| GAFF+MACE | Pbca (61) | 9.897 | 11.625 | 38.541 | 90.00 | 90.00 | 90.00 | -3170.818 eV | 1.03% | Download CIF |
| GAFF+MACE-OFF | Pbca (61) | 9.838 | 11.677 | 38.353 | 90.00 | 90.00 | 90.00 | -317171.649 kJ/mol | 1.28% | Download CIF |
| GAFF+UMA | Pbca (61) | 9.986 | 11.844 | 38.647 | 90.00 | 90.00 | 90.00 | -3162.393 eV | 1.16% | 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.