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) | 10.608 | 7.073 | 10.003 | 90.00 | 109.03 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 10.521 | 7.307 | 9.934 | 90.00 | 109.19 | 90.00 | -491.957 eV | 0.82% | Download CIF |
| MACE-OFF | P21/c (14) | 9.371 | 7.748 | 10.024 | 90.00 | 112.97 | 90.00 | -59199.647 kJ/mol | 3.94% | Download CIF |
| UMA Best | P21/c (14) | 10.719 | 7.263 | 9.941 | 90.00 | 108.89 | 90.00 | -489.214 eV | 0.74% | Download CIF |
| GAFF+MACE | P21/c (14) | 10.306 | 7.529 | 9.891 | 90.00 | 110.70 | 90.00 | -491.872 eV | 1.89% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 9.517 | 7.692 | 10.017 | 90.00 | 113.59 | 90.00 | -59199.635 kJ/mol | 3.62% | Download CIF |
| GAFF+UMA | P21/c (14) | 10.588 | 7.411 | 9.876 | 90.00 | 110.70 | 90.00 | -489.159 eV | 1.19% | 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.