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 | P21/c (14) | 12.149 | 7.991 | 11.119 | 90.00 | 93.86 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 12.663 | 7.588 | 10.651 | 90.00 | 94.78 | 90.00 | -743.781 eV | 2.33% | Download CIF |
| MACE-OFF | P21/c (14) | 12.157 | 7.775 | 10.298 | 90.00 | 93.41 | 90.00 | -86703.469 kJ/mol | 1.73% | Download CIF |
| UMA Best | P21/c (14) | 12.157 | 7.913 | 11.056 | 90.00 | 93.72 | 90.00 | -741.989 eV | 0.28% | Download CIF |
| GAFF+MACE | P21/c (14) | 12.824 | 7.826 | 9.951 | 90.00 | 90.62 | 90.00 | -743.764 eV | 3.32% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 12.204 | 7.848 | 10.230 | 90.00 | 91.25 | 90.00 | -86703.448 kJ/mol | 1.95% | Download CIF |
| GAFF+UMA | P21/c (14) | 12.308 | 7.885 | 10.732 | 90.00 | 90.09 | 90.00 | -741.951 eV | 1.37% | 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.