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) | 7.011 | 7.292 | 18.357 | 83.10 | 83.96 | 73.56 | - | - | Download CIF |
| MACE | P-1 (2) | 7.087 | 7.090 | 17.630 | 85.98 | 87.78 | 74.27 | -617.840 eV | 1.99% | Download CIF |
| MACE-OFF | P-1 (2) | 6.909 | 7.151 | 17.845 | 83.81 | 84.32 | 73.27 | -65724.004 kJ/mol | 1.16% | Download CIF |
| UMA Best | P-1 (2) | 7.009 | 7.284 | 18.330 | 83.09 | 83.99 | 73.61 | -613.834 eV | 0.06% | Download CIF |
| GAFF+MACE | P-1 (2) | 7.026 | 7.086 | 17.843 | 84.47 | 87.14 | 74.23 | -617.726 eV | 1.46% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 6.904 | 7.173 | 18.093 | 83.81 | 82.72 | 72.27 | -65723.951 kJ/mol | 1.07% | Download CIF |
| GAFF+UMA | P-1 (2) | 7.004 | 7.266 | 18.468 | 83.09 | 82.96 | 72.40 | -613.774 eV | 0.38% | 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.