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) | 6.822 | 7.594 | 14.688 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | P212121 (19) | 6.803 | 7.493 | 14.290 | 90.00 | 90.00 | 90.00 | -536.398 eV | 0.72% | Download CIF |
| MACE-OFF | P212121 (19) | 6.749 | 7.487 | 14.504 | 90.00 | 90.00 | 90.00 | -64338.751 kJ/mol | 0.62% | Download CIF |
| UMA Best | P212121 (19) | 6.804 | 7.577 | 14.647 | 90.00 | 90.00 | 90.00 | -535.817 eV | 0.13% | Download CIF |
| GAFF+MACE | P212121 (19) | 6.802 | 7.334 | 14.723 | 90.00 | 90.00 | 90.00 | -536.256 eV | 0.66% | Download CIF |
| GAFF+MACE-OFF | P212121 (19) | 6.885 | 6.922 | 15.027 | 90.00 | 90.00 | 90.00 | -64338.332 kJ/mol | 2.01% | Download CIF |
| GAFF+UMA | P212121 (19) | 6.948 | 7.244 | 14.860 | 90.00 | 90.00 | 90.00 | -535.592 eV | 1.27% | 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.