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) | 7.873 | 16.660 | 12.140 | 90.00 | 101.94 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 7.338 | 16.094 | 12.013 | 90.00 | 101.53 | 90.00 | -1039.299 eV | 1.91% | Download CIF |
| MACE-OFF | P21/c (14) | 7.573 | 16.113 | 11.715 | 90.00 | 101.34 | 90.00 | -100322.657 kJ/mol | 1.82% | Download CIF |
| UMA Best | P21/c (14) | 7.749 | 16.502 | 12.039 | 90.00 | 102.37 | 90.00 | -1029.811 eV | 0.60% | Download CIF |
| GAFF+MACE | P21/c (14) | 7.373 | 15.983 | 11.999 | 90.00 | 101.35 | 90.00 | -1039.282 eV | 1.98% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 7.649 | 16.114 | 11.628 | 90.00 | 101.05 | 90.00 | -100322.803 kJ/mol | 1.81% | Download CIF |
| GAFF+UMA | P21/c (14) | 7.747 | 16.401 | 11.956 | 90.00 | 101.96 | 90.00 | -1030.022 eV | 0.78% | 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.