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) | 7.532 | 10.486 | 11.069 | 72.46 | 72.83 | 72.68 | - | - | Download CIF |
| MACE | P-1 (2) | 8.042 | 10.024 | 11.127 | 94.16 | 108.48 | 112.05 | -529.034 eV | 10.91% | Download CIF |
| MACE-OFF | P-1 (2) | 7.413 | 10.330 | 10.908 | 72.61 | 72.85 | 73.12 | -58202.219 kJ/mol | 0.81% | Download CIF |
| UMA Best | P-1 (2) | 7.541 | 10.485 | 11.087 | 72.45 | 72.82 | 72.58 | -527.719 eV | 0.06% | Download CIF |
| GAFF+MACE | P-1 (2) | 8.022 | 10.021 | 11.114 | 94.33 | 108.18 | 111.85 | -529.032 eV | 10.81% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 7.285 | 10.131 | 11.192 | 73.16 | 71.15 | 74.74 | -58202.224 kJ/mol | 1.71% | Download CIF |
| GAFF+UMA | P-1 (2) | 7.529 | 10.332 | 11.373 | 96.45 | 109.31 | 107.15 | -527.709 eV | 9.50% | 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.