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) | 7.219 | 9.122 | 13.805 | 99.07 | 92.55 | 111.41 | - | - | Download CIF |
| MACE | P-1 (2) | 7.032 | 8.903 | 13.587 | 97.55 | 93.20 | 110.90 | -539.308 eV | 1.34% | Download CIF |
| MACE-OFF | P-1 (2) | 6.976 | 8.950 | 13.333 | 80.84 | 86.61 | 68.19 | -61171.444 kJ/mol | 7.68% | Download CIF |
| UMA Best | P-1 (2) | 7.193 | 9.118 | 13.852 | 99.05 | 92.25 | 111.45 | -537.297 eV | 0.16% | Download CIF |
| GAFF+MACE | P-1 (2) | 7.000 | 8.702 | 13.670 | 97.66 | 94.29 | 108.71 | -539.308 eV | 1.98% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 7.008 | 8.900 | 13.372 | 80.29 | 86.12 | 68.41 | -61171.439 kJ/mol | 7.73% | Download CIF |
| GAFF+UMA | P-1 (2) | 7.097 | 9.022 | 13.985 | 99.15 | 91.67 | 111.19 | -537.298 eV | 0.79% | 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.