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) | 10.998 | 12.110 | 18.944 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE Best | P212121 (19) | 10.998 | 12.110 | 18.944 | 90.00 | 90.00 | 90.00 | - | 0.00% | Download CIF |
| MACE-OFF | P212121 (19) | 11.159 | 12.159 | 18.927 | 90.00 | 90.00 | 90.00 | -341590.681 kJ/mol | 0.33% | Download CIF |
| UMA | P212121 (19) | 11.247 | 12.345 | 19.217 | 90.00 | 90.00 | 90.00 | -1514.608 eV | 0.94% | Download CIF |
| GAFF+MACE | P212121 (19) | 10.998 | 12.110 | 18.944 | 90.00 | 90.00 | 90.00 | - | 0.00% | Download CIF |
| GAFF+MACE-OFF | P212121 (19) | 11.393 | 12.064 | 18.862 | 90.00 | 90.00 | 90.00 | -341589.341 kJ/mol | 0.73% | Download CIF |
| GAFF+UMA | P212121 (19) | 11.351 | 12.593 | 19.337 | 90.00 | 90.00 | 90.00 | -1513.502 eV | 1.55% | 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.