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 | P212121 (19) | 6.486 | 11.169 | 19.665 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | P212121 (19) | 6.529 | 11.052 | 18.994 | 90.00 | 90.00 | 90.00 | -931.334 eV | 0.85% | Download CIF |
| MACE-OFF | P212121 (19) | 6.462 | 11.081 | 19.081 | 90.00 | 90.00 | 90.00 | -102101.903 kJ/mol | 0.69% | Download CIF |
| UMA Best | P212121 (19) | 6.490 | 11.173 | 19.670 | 90.00 | 90.00 | 90.00 | -926.104 eV | 0.02% | Download CIF |
| GAFF+MACE | P212121 (19) | 6.613 | 10.958 | 18.986 | 90.00 | 90.00 | 90.00 | -931.340 eV | 1.22% | Download CIF |
| GAFF+MACE-OFF | P212121 (19) | 6.631 | 10.646 | 19.219 | 90.00 | 90.00 | 90.00 | -102101.861 kJ/mol | 1.53% | Download CIF |
| GAFF+UMA | P212121 (19) | 6.731 | 10.819 | 19.670 | 90.00 | 90.00 | 90.00 | -925.934 eV | 1.15% | 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.