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) | 8.116 | 10.629 | 11.296 | 70.93 | 79.27 | 76.62 | - | - | Download CIF |
| MACE | P-1 (2) | 7.999 | 10.628 | 11.010 | 71.36 | 80.17 | 77.79 | -613.665 eV | 0.89% | Download CIF |
| MACE-OFF | P-1 (2) | 7.972 | 10.617 | 11.182 | 70.51 | 78.96 | 76.66 | -72625.414 kJ/mol | 0.55% | Download CIF |
| UMA Best | P-1 (2) | 8.124 | 10.638 | 11.307 | 70.93 | 79.25 | 76.61 | -611.019 eV | 0.05% | Download CIF |
| GAFF+MACE | P-1 (2) | 8.190 | 10.490 | 10.737 | 72.34 | 78.83 | 78.15 | -613.724 eV | 1.51% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 8.021 | 10.661 | 10.991 | 71.54 | 78.42 | 77.56 | -72625.391 kJ/mol | 0.92% | Download CIF |
| GAFF+UMA | P-1 (2) | 8.387 | 10.687 | 10.791 | 73.50 | 78.69 | 78.07 | -610.856 eV | 1.82% | 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.