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) | 14.908 | 7.876 | 18.561 | 90.00 | 125.11 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 14.464 | 7.803 | 17.573 | 90.00 | 123.59 | 90.00 | -1191.900 eV | 1.68% | Download CIF |
| MACE-OFF | P21/c (14) | 14.646 | 7.561 | 17.950 | 90.00 | 124.62 | 90.00 | -135807.051 kJ/mol | 1.55% | Download CIF |
| UMA | P21/c (14) | 14.613 | 7.864 | 18.211 | 90.00 | 124.05 | 90.00 | -1186.853 eV | 0.77% | Download CIF |
| GAFF+MACE | P21/c (14) | 14.524 | 7.792 | 17.573 | 90.00 | 123.82 | 90.00 | -1191.903 eV | 1.61% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 14.369 | 7.746 | 18.007 | 90.00 | 123.96 | 90.00 | -137086.423 kJ/mol | 1.48% | Download CIF |
| GAFF+UMA Best | P21/c (14) | 14.847 | 7.815 | 18.333 | 90.00 | 125.11 | 90.00 | -1186.807 eV | 0.40% | 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.