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 | P-1 (2) | 10.296 | 11.414 | 11.568 | 114.86 | 90.77 | 112.91 | - | - | Download CIF |
| MACE | P-1 (2) | 10.227 | 10.928 | 10.945 | 65.33 | 66.03 | 88.97 | -690.838 eV | 10.81% | Download CIF |
| MACE-OFF | P-1 (2) | 10.148 | 11.033 | 11.232 | 115.43 | 112.89 | 90.16 | -68921.900 kJ/mol | 5.49% | Download CIF |
| UMA Best | P-1 (2) | 10.257 | 11.375 | 11.495 | 114.92 | 90.62 | 112.89 | -688.903 eV | 0.25% | Download CIF |
| GAFF+MACE | P-1 (2) | 10.128 | 10.815 | 11.008 | 66.44 | 62.97 | 77.22 | -690.902 eV | 12.31% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 10.223 | 10.866 | 10.998 | 102.47 | 116.22 | 101.75 | -68921.925 kJ/mol | 6.28% | Download CIF |
| GAFF+UMA | P-1 (2) | 10.290 | 11.239 | 11.301 | 65.14 | 78.81 | 62.81 | -688.838 eV | 11.00% | 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.