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) | 8.808 | 29.110 | 4.781 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | Pna21 (33) | 8.830 | 29.061 | 4.610 | 90.00 | 90.00 | 90.00 | -851.360 eV | 0.66% | Download CIF |
| MACE-OFF | Pna21 (33) | 8.589 | 28.919 | 4.788 | 90.00 | 90.00 | 90.00 | -111235.225 kJ/mol | 0.55% | Download CIF |
| UMA Best | Pna21 (33) | 8.780 | 29.102 | 4.768 | 90.00 | 90.00 | 90.00 | -850.630 eV | 0.10% | Download CIF |
| GAFF+MACE | Pna21 (33) | 8.975 | 28.932 | 4.562 | 90.00 | 90.00 | 90.00 | -851.371 eV | 1.18% | Download CIF |
| GAFF+MACE-OFF | Pna21 (33) | 8.705 | 28.795 | 4.749 | 90.00 | 90.00 | 90.00 | -111235.191 kJ/mol | 0.49% | Download CIF |
| GAFF+UMA | Pna21 (33) | 8.926 | 28.917 | 4.716 | 90.00 | 90.00 | 90.00 | -850.575 eV | 0.56% | 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.