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) | 10.824 | 15.469 | 18.085 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | P212121 (19) | 10.949 | 15.225 | 17.686 | 90.00 | 90.00 | 90.00 | -1941.882 eV | 0.82% | Download CIF |
| MACE-OFF | P212121 (19) | 10.843 | 14.983 | 17.828 | 90.00 | 90.00 | 90.00 | -250841.725 kJ/mol | 0.79% | Download CIF |
| UMA Best | P212121 (19) | 10.827 | 15.472 | 18.086 | 90.00 | 90.00 | 90.00 | -1937.702 eV | 0.01% | Download CIF |
| GAFF+MACE | P212121 (19) | 9.649 | 17.141 | 17.395 | 90.00 | 90.00 | 90.00 | -1941.857 eV | 4.25% | Download CIF |
| GAFF+MACE-OFF | P212121 (19) | 9.863 | 17.335 | 17.553 | 90.00 | 90.00 | 90.00 | -250840.785 kJ/mol | 3.98% | Download CIF |
| GAFF+UMA | P212121 (19) | 10.024 | 17.299 | 17.731 | 90.00 | 90.00 | 90.00 | -1936.469 eV | 3.53% | 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.