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) | 8.961 | 9.259 | 12.207 | 77.13 | 81.29 | 73.89 | - | - | Download CIF |
| MACE | P-1 (2) | 8.638 | 9.373 | 11.966 | 76.98 | 82.59 | 72.93 | -664.526 eV | 1.36% | Download CIF |
| MACE-OFF | P-1 (2) | 8.793 | 9.135 | 12.071 | 77.26 | 81.75 | 74.24 | -71752.513 kJ/mol | 0.81% | Download CIF |
| UMA Best | P-1 (2) | 8.971 | 9.271 | 12.225 | 77.14 | 81.31 | 73.89 | -661.134 eV | 0.07% | Download CIF |
| GAFF+MACE | P-1 (2) | 8.122 | 9.599 | 12.006 | 81.55 | 84.67 | 75.09 | -664.640 eV | 3.28% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 8.781 | 9.144 | 12.094 | 77.04 | 81.97 | 73.38 | -71752.496 kJ/mol | 0.82% | Download CIF |
| GAFF+UMA | P-1 (2) | 9.058 | 9.319 | 12.242 | 76.20 | 80.79 | 73.13 | -661.089 eV | 0.54% | 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.