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) | 7.122 | 7.142 | 13.375 | 93.82 | 98.99 | 109.81 | - | - | Download CIF |
| MACE | P-1 (2) | 6.984 | 7.153 | 13.329 | 92.80 | 100.31 | 110.16 | -419.375 eV | 0.66% | Download CIF |
| MACE-OFF | P-1 (2) | 6.533 | 7.319 | 13.491 | 76.60 | 87.76 | 65.73 | -50854.993 kJ/mol | 8.65% | Download CIF |
| UMA Best | P-1 (2) | 7.127 | 7.142 | 13.391 | 93.85 | 99.01 | 109.76 | -418.229 eV | 0.04% | Download CIF |
| GAFF+MACE | P-1 (2) | 6.729 | 7.181 | 13.631 | 88.17 | 78.07 | 72.63 | -419.417 eV | 7.23% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 6.531 | 7.313 | 13.482 | 76.48 | 87.55 | 65.83 | -50854.993 kJ/mol | 8.65% | Download CIF |
| GAFF+UMA | P-1 (2) | 7.011 | 7.049 | 13.454 | 100.13 | 92.45 | 107.88 | -418.219 eV | 1.94% | 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.