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 | Pbca (61) | 11.124 | 21.843 | 14.107 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | Pbca (61) | 11.033 | 20.875 | 13.766 | 90.00 | 90.00 | 90.00 | -2260.577 eV | 1.28% | Download CIF |
| MACE-OFF | Pbca (61) | 10.951 | 21.538 | 13.622 | 90.00 | 90.00 | 90.00 | -265049.915 kJ/mol | 1.07% | Download CIF |
| UMA Best | Pbca (61) | 11.126 | 21.847 | 14.108 | 90.00 | 90.00 | 90.00 | -2252.331 eV | 0.01% | Download CIF |
| GAFF+MACE | Pbca (61) | 11.093 | 20.211 | 14.085 | 90.00 | 90.00 | 90.00 | -2260.802 eV | 1.32% | Download CIF |
| GAFF+MACE-OFF | Pbca (61) | 10.555 | 22.393 | 13.584 | 90.00 | 90.00 | 90.00 | -265049.875 kJ/mol | 1.89% | Download CIF |
| GAFF+UMA | Pbca (61) | 10.706 | 22.522 | 13.919 | 90.00 | 90.00 | 90.00 | -2251.984 eV | 1.37% | 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.