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 | P-1 (2) | 9.284 | 9.294 | 9.449 | 67.47 | 69.50 | 70.11 | - | - | Download CIF |
| MACE | P-1 (2) | 9.241 | 9.269 | 9.533 | 65.61 | 70.82 | 70.41 | -478.625 eV | 0.59% | Download CIF |
| MACE-OFF | P-1 (2) | 8.942 | 9.069 | 9.206 | 70.54 | 69.44 | 68.07 | -46595.868 kJ/mol | 1.93% | Download CIF |
| UMA Best | P-1 (2) | 9.274 | 9.289 | 9.428 | 67.50 | 69.39 | 70.00 | -479.004 eV | 0.09% | Download CIF |
| GAFF+MACE | P-1 (2) | 8.953 | 9.526 | 9.659 | 71.65 | 67.07 | 68.42 | -478.508 eV | 2.15% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 8.896 | 9.004 | 9.333 | 69.44 | 69.34 | 69.09 | -46595.828 kJ/mol | 1.72% | Download CIF |
| GAFF+UMA | P-1 (2) | 8.945 | 9.402 | 9.534 | 69.84 | 68.76 | 69.94 | -478.953 eV | 1.26% | 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.