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) | 10.670 | 11.325 | 14.266 | 90.00 | 117.29 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 10.162 | 11.213 | 14.173 | 90.00 | 120.17 | 90.00 | -975.738 eV | 1.33% | Download CIF |
| MACE-OFF | P21/c (14) | 9.833 | 12.044 | 13.362 | 90.00 | 108.05 | 90.00 | -161332.869 kJ/mol | 4.28% | Download CIF |
| UMA | P21/c (14) | 10.769 | 11.407 | 14.362 | 90.00 | 117.17 | 90.00 | -963.595 eV | 0.40% | Download CIF |
| GAFF+MACE | P21/c (14) | 10.178 | 11.171 | 14.227 | 90.00 | 119.96 | 90.00 | -975.758 eV | 1.29% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 10.449 | 11.063 | 14.130 | 90.00 | 117.38 | 90.00 | -162248.185 kJ/mol | 0.90% | Download CIF |
| GAFF+UMA Best | P21/c (14) | 10.739 | 11.348 | 14.353 | 90.00 | 116.78 | 90.00 | -963.309 eV | 0.29% | 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.