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) | 12.496 | 12.815 | 17.747 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE Best | P212121 (19) | 12.484 | 12.722 | 17.785 | 90.00 | 90.00 | 90.00 | -1943.551 eV | 0.17% | Download CIF |
| MACE-OFF | P212121 (19) | 12.212 | 12.541 | 17.177 | 90.00 | 90.00 | 90.00 | -188010.986 kJ/mol | 1.27% | Download CIF |
| UMA | P212121 (19) | 12.448 | 12.801 | 17.649 | 90.00 | 90.00 | 90.00 | -1936.986 eV | 0.17% | Download CIF |
| GAFF+MACE | P212121 (19) | 12.430 | 12.749 | 17.821 | 90.00 | 90.00 | 90.00 | -1943.390 eV | 0.24% | Download CIF |
| GAFF+MACE-OFF | P212121 (19) | 12.504 | 12.733 | 17.125 | 90.00 | 90.00 | 90.00 | -188010.671 kJ/mol | 0.70% | Download CIF |
| GAFF+UMA | P212121 (19) | 12.659 | 12.816 | 17.475 | 90.00 | 90.00 | 90.00 | -1936.764 eV | 0.47% | 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.