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) | 7.297 | 14.702 | 15.869 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | P212121 (19) | 7.006 | 14.497 | 15.448 | 90.00 | 90.00 | 90.00 | -1134.785 eV | 1.34% | Download CIF |
| MACE-OFF | P212121 (19) | 7.210 | 14.637 | 15.671 | 90.00 | 90.00 | 90.00 | -150990.746 kJ/mol | 0.48% | Download CIF |
| UMA Best | P212121 (19) | 7.303 | 14.765 | 15.918 | 90.00 | 90.00 | 90.00 | -1131.315 eV | 0.14% | Download CIF |
| GAFF+MACE | P212121 (19) | 7.316 | 14.405 | 15.563 | 90.00 | 90.00 | 90.00 | -1134.703 eV | 0.70% | Download CIF |
| GAFF+MACE-OFF | P212121 (19) | 7.205 | 14.646 | 15.455 | 90.00 | 90.00 | 90.00 | -150990.795 kJ/mol | 0.71% | Download CIF |
| GAFF+UMA | P212121 (19) | 7.424 | 14.719 | 15.879 | 90.00 | 90.00 | 90.00 | -1131.082 eV | 0.32% | 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.