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) | 5.354 | 10.785 | 18.037 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | P212121 (19) | 5.198 | 10.652 | 17.900 | 90.00 | 90.00 | 90.00 | -714.744 eV | 0.82% | Download CIF |
| MACE-OFF | P212121 (19) | 5.329 | 10.599 | 17.401 | 90.00 | 90.00 | 90.00 | -86995.695 kJ/mol | 0.95% | Download CIF |
| UMA Best | P212121 (19) | 5.358 | 10.747 | 17.978 | 90.00 | 90.00 | 90.00 | -713.541 eV | 0.13% | Download CIF |
| GAFF+MACE | P212121 (19) | 5.238 | 10.478 | 17.964 | 90.00 | 90.00 | 90.00 | -714.644 eV | 0.90% | Download CIF |
| GAFF+MACE-OFF | P212121 (19) | 5.309 | 10.572 | 17.587 | 90.00 | 90.00 | 90.00 | -86995.691 kJ/mol | 0.89% | Download CIF |
| GAFF+UMA | P212121 (19) | 5.421 | 10.564 | 17.997 | 90.00 | 90.00 | 90.00 | -713.459 eV | 0.59% | 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.