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) | 7.685 | 28.118 | 10.084 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | Pbca (61) | 7.413 | 27.451 | 10.609 | 90.00 | 90.00 | 90.00 | -1503.547 eV | 1.85% | Download CIF |
| MACE-OFF | Pbca (61) | 7.437 | 28.086 | 9.894 | 90.00 | 90.00 | 90.00 | -162348.027 kJ/mol | 0.87% | Download CIF |
| UMA Best | Pbca (61) | 7.686 | 28.126 | 10.086 | 90.00 | 90.00 | 90.00 | -1496.825 eV | 0.01% | Download CIF |
| GAFF+MACE | Pbca (61) | 7.411 | 27.551 | 10.568 | 90.00 | 90.00 | 90.00 | -1503.504 eV | 1.73% | Download CIF |
| GAFF+MACE-OFF | Pbca (61) | 7.458 | 28.350 | 9.837 | 90.00 | 90.00 | 90.00 | -162347.937 kJ/mol | 1.04% | Download CIF |
| GAFF+UMA | Pbca (61) | 7.675 | 28.391 | 9.976 | 90.00 | 90.00 | 90.00 | -1496.740 eV | 0.36% | 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.