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 | P212121 (19) | 7.298 | 16.249 | 16.364 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | P212121 (19) | 7.236 | 15.749 | 16.221 | 90.00 | 90.00 | 90.00 | -1248.087 eV | 0.80% | Download CIF |
| MACE-OFF | P212121 (19) | 7.113 | 15.614 | 16.120 | 90.00 | 90.00 | 90.00 | -125089.264 kJ/mol | 1.32% | Download CIF |
| UMA Best | P212121 (19) | 7.184 | 16.226 | 16.389 | 90.00 | 90.00 | 90.00 | -1244.718 eV | 0.31% | Download CIF |
| GAFF+MACE | P212121 (19) | 7.287 | 15.732 | 16.120 | 90.00 | 90.00 | 90.00 | -1248.047 eV | 0.80% | Download CIF |
| GAFF+MACE-OFF | P212121 (19) | 7.269 | 15.458 | 16.000 | 90.00 | 90.00 | 90.00 | -125089.271 kJ/mol | 1.25% | Download CIF |
| GAFF+UMA | P212121 (19) | 7.276 | 15.989 | 16.238 | 90.00 | 90.00 | 90.00 | -1244.729 eV | 0.45% | 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.