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) | 4.726 | 4.731 | 27.063 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | P212121 (19) | 4.767 | 4.812 | 27.083 | 90.00 | 90.00 | 90.00 | -408.922 eV | 0.44% | Download CIF |
| MACE-OFF Best | P212121 (19) | 4.687 | 4.703 | 26.968 | 90.00 | 90.00 | 90.00 | -75219.880 kJ/mol | 0.30% | Download CIF |
| UMA | P212121 (19) | 4.817 | 4.833 | 26.904 | 90.00 | 90.00 | 90.00 | -407.855 eV | 0.78% | Download CIF |
| GAFF+MACE | P212121 (19) | 4.604 | 4.943 | 27.347 | 90.00 | 90.00 | 90.00 | -408.913 eV | 1.35% | Download CIF |
| GAFF+MACE-OFF | P212121 (19) | 4.156 | 4.954 | 27.692 | 90.00 | 90.00 | 90.00 | -75219.877 kJ/mol | 3.18% | Download CIF |
| GAFF+UMA | P212121 (19) | 4.508 | 5.091 | 27.300 | 90.00 | 90.00 | 90.00 | -407.747 eV | 2.18% | 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.