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) | 5.822 | 10.214 | 35.035 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | P212121 (19) | 5.722 | 10.235 | 33.628 | 90.00 | 90.00 | 90.00 | -1353.678 eV | 0.99% | Download CIF |
| MACE-OFF | P212121 (19) | 5.551 | 9.828 | 34.452 | 90.00 | 90.00 | 90.00 | -159725.087 kJ/mol | 1.69% | Download CIF |
| UMA Best | P212121 (19) | 5.781 | 10.122 | 35.131 | 90.00 | 90.00 | 90.00 | -1347.435 eV | 0.31% | Download CIF |
| GAFF+MACE | P212121 (19) | 5.423 | 10.759 | 33.579 | 90.00 | 90.00 | 90.00 | -1353.801 eV | 2.73% | Download CIF |
| GAFF+MACE-OFF | P212121 (19) | 5.423 | 10.087 | 34.209 | 90.00 | 90.00 | 90.00 | -159725.044 kJ/mol | 1.74% | Download CIF |
| GAFF+UMA | P212121 (19) | 5.533 | 10.614 | 34.635 | 90.00 | 90.00 | 90.00 | -1347.174 eV | 1.67% | 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.