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 | Pna21 (33) | 27.786 | 4.519 | 17.055 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | Pna21 (33) | 27.433 | 4.425 | 16.726 | 90.00 | 90.00 | 90.00 | -1453.734 eV | 0.88% | Download CIF |
| MACE-OFF | Pna21 (33) | 27.514 | 4.301 | 17.108 | 90.00 | 90.00 | 90.00 | -174355.748 kJ/mol | 1.02% | Download CIF |
| UMA Best | Pna21 (33) | 27.866 | 4.468 | 17.023 | 90.00 | 90.00 | 90.00 | -1448.027 eV | 0.27% | Download CIF |
| GAFF+MACE | Pna21 (33) | 27.350 | 4.402 | 16.750 | 90.00 | 90.00 | 90.00 | -1453.833 eV | 0.99% | Download CIF |
| GAFF+MACE-OFF | Pna21 (33) | 27.431 | 4.304 | 17.124 | 90.00 | 90.00 | 90.00 | -174355.674 kJ/mol | 1.07% | Download CIF |
| GAFF+UMA | Pna21 (33) | 27.632 | 4.422 | 17.184 | 90.00 | 90.00 | 90.00 | -1447.932 eV | 0.58% | 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.