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) | 7.595 | 10.089 | 11.578 | 85.30 | 76.92 | 86.17 | - | - | Download CIF |
| MACE | P-1 (2) | 7.569 | 9.888 | 11.511 | 84.80 | 77.67 | 85.54 | -561.088 eV | 0.66% | Download CIF |
| MACE-OFF | P-1 (2) | 7.185 | 9.933 | 11.407 | 84.79 | 77.42 | 87.26 | -62368.052 kJ/mol | 1.60% | Download CIF |
| UMA Best | P-1 (2) | 7.594 | 10.099 | 11.586 | 85.32 | 76.95 | 86.22 | -560.293 eV | 0.04% | Download CIF |
| GAFF+MACE | P-1 (2) | 7.500 | 10.000 | 11.424 | 81.40 | 78.36 | 81.19 | -561.075 eV | 1.53% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 6.966 | 10.347 | 11.407 | 82.72 | 76.87 | 78.39 | -62368.070 kJ/mol | 3.02% | Download CIF |
| GAFF+UMA | P-1 (2) | 7.248 | 10.573 | 11.719 | 82.70 | 74.63 | 77.25 | -560.254 eV | 3.04% | 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.