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 | C2/c (15) | 19.679 | 15.214 | 17.245 | 90.00 | 108.89 | 90.00 | - | - | Download CIF |
| MACE | C2/c (15) | 19.231 | 14.701 | 17.085 | 90.00 | 109.70 | 90.00 | -3291.135 eV | 1.17% | Download CIF |
| MACE-OFF | C2/c (15) | 19.641 | 15.211 | 17.171 | 90.00 | 109.31 | 90.00 | -348880.073 kJ/mol | 0.15% | Download CIF |
| UMA Best | C2/c (15) | 19.681 | 15.215 | 17.247 | 90.00 | 108.89 | 90.00 | -3275.681 eV | 0.00% | Download CIF |
| GAFF+MACE | C2/c (15) | 19.784 | 14.317 | 17.364 | 90.00 | 108.43 | 90.00 | -3286.349 eV | 1.23% | Download CIF |
| GAFF+MACE-OFF | C2/c (15) | 19.877 | 15.237 | 17.496 | 90.00 | 108.38 | 90.00 | -348874.833 kJ/mol | 0.48% | Download CIF |
| GAFF+UMA | C2/c (15) | 20.271 | 15.151 | 18.183 | 90.00 | 109.58 | 90.00 | -3268.244 eV | 1.54% | 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.