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) | 7.345 | 8.905 | 14.474 | 90.00 | 91.18 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 7.319 | 8.696 | 13.948 | 90.00 | 90.59 | 90.00 | -622.710 eV | 1.11% | Download CIF |
| MACE-OFF | P21/c (14) | 7.445 | 8.607 | 13.934 | 90.00 | 90.70 | 90.00 | -92937.048 kJ/mol | 1.45% | Download CIF |
| UMA Best | P21/c (14) | 7.348 | 8.901 | 14.480 | 90.00 | 91.07 | 90.00 | -619.835 eV | 0.03% | Download CIF |
| GAFF+MACE | P21/c (14) | 7.308 | 8.784 | 13.686 | 90.00 | 90.79 | 90.00 | -622.716 eV | 1.25% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 7.429 | 8.731 | 13.657 | 90.00 | 91.89 | 90.00 | -92937.048 kJ/mol | 1.52% | Download CIF |
| GAFF+UMA | P21/c (14) | 7.372 | 8.958 | 13.931 | 90.00 | 90.74 | 90.00 | -619.848 eV | 0.83% | 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.