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) | 7.158 | 8.298 | 22.040 | 87.43 | 86.26 | 83.52 | - | - | Download CIF |
| MACE | P-1 (2) | 7.403 | 8.098 | 21.937 | 89.23 | 84.65 | 86.43 | -918.491 eV | 1.63% | Download CIF |
| MACE-OFF | P-1 (2) | 7.258 | 8.231 | 21.547 | 86.90 | 86.79 | 84.87 | -109598.830 kJ/mol | 0.96% | Download CIF |
| UMA Best | P-1 (2) | 7.228 | 8.312 | 22.071 | 87.35 | 85.96 | 83.73 | -915.929 eV | 0.27% | Download CIF |
| GAFF+MACE | P-1 (2) | 7.650 | 7.910 | 21.666 | 89.68 | 86.22 | 88.84 | -918.446 eV | 2.91% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 7.518 | 7.961 | 21.365 | 87.12 | 88.59 | 87.00 | -109598.835 kJ/mol | 2.59% | Download CIF |
| GAFF+UMA | P-1 (2) | 7.568 | 8.002 | 21.764 | 87.44 | 87.31 | 86.82 | -915.862 eV | 2.16% | 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.