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) | 7.636 | 17.529 | 17.670 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | P212121 (19) | 7.584 | 16.914 | 17.608 | 90.00 | 90.00 | 90.00 | -1646.615 eV | 0.76% | Download CIF |
| MACE-OFF | P212121 (19) | 7.530 | 16.939 | 17.522 | 90.00 | 90.00 | 90.00 | -165180.186 kJ/mol | 0.93% | Download CIF |
| UMA Best | P212121 (19) | 7.638 | 17.532 | 17.676 | 90.00 | 90.00 | 90.00 | -1636.747 eV | 0.01% | Download CIF |
| GAFF+MACE | P212121 (19) | 7.594 | 16.748 | 17.711 | 90.00 | 90.00 | 90.00 | -1646.673 eV | 0.87% | Download CIF |
| GAFF+MACE-OFF | P212121 (19) | 7.657 | 16.727 | 17.746 | 90.00 | 90.00 | 90.00 | -165180.032 kJ/mol | 0.88% | Download CIF |
| GAFF+UMA | P212121 (19) | 7.704 | 17.109 | 17.926 | 90.00 | 90.00 | 90.00 | -1636.653 eV | 0.79% | 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.