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) | 7.839 | 25.400 | 12.452 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | Pbca (61) | 7.870 | 25.415 | 12.352 | 90.00 | 90.00 | 90.00 | -1701.810 eV | 0.21% | Download CIF |
| MACE-OFF | Pbca (61) | 7.581 | 25.238 | 12.305 | 90.00 | 90.00 | 90.00 | -195341.175 kJ/mol | 0.85% | Download CIF |
| UMA Best | Pbca (61) | 7.840 | 25.409 | 12.456 | 90.00 | 90.00 | 90.00 | -1696.110 eV | 0.01% | Download CIF |
| GAFF+MACE | Pbca (61) | 7.931 | 25.634 | 12.194 | 90.00 | 90.00 | 90.00 | -1701.838 eV | 0.70% | Download CIF |
| GAFF+MACE-OFF | Pbca (61) | 7.507 | 25.458 | 12.443 | 90.00 | 90.00 | 90.00 | -195341.071 kJ/mol | 0.76% | Download CIF |
| GAFF+UMA | Pbca (61) | 7.766 | 25.572 | 12.577 | 90.00 | 90.00 | 90.00 | -1696.036 eV | 0.44% | 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.