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) | 7.296 | 9.211 | 11.414 | 72.14 | 71.57 | 70.68 | - | - | Download CIF |
| MACE Best | P-1 (2) | 7.298 | 9.178 | 11.391 | 72.35 | 71.39 | 70.70 | -473.833 eV | 0.13% | Download CIF |
| MACE-OFF | P-1 (2) | 7.230 | 9.112 | 11.216 | 72.72 | 71.69 | 70.72 | -62066.700 kJ/mol | 0.69% | Download CIF |
| UMA | P-1 (2) | 7.328 | 9.223 | 11.456 | 72.22 | 71.66 | 70.68 | -472.238 eV | 0.17% | Download CIF |
| GAFF+MACE | P-1 (2) | 7.340 | 9.142 | 11.230 | 95.43 | 106.97 | 110.06 | -473.873 eV | 9.57% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 7.252 | 9.062 | 11.159 | 72.43 | 73.15 | 70.47 | -62066.691 kJ/mol | 0.94% | Download CIF |
| GAFF+UMA | P-1 (2) | 7.419 | 9.171 | 11.478 | 71.91 | 73.08 | 70.50 | -472.226 eV | 0.62% | 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.