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) | 10.950 | 20.742 | 8.581 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | Pna21 (33) | 10.815 | 20.338 | 8.637 | 90.00 | 90.00 | 90.00 | -1338.162 eV | 0.64% | Download CIF |
| MACE-OFF | Pna21 (33) | 10.834 | 20.398 | 8.352 | 90.00 | 90.00 | 90.00 | -145626.940 kJ/mol | 0.90% | Download CIF |
| UMA Best | Pna21 (33) | 10.953 | 20.751 | 8.583 | 90.00 | 90.00 | 90.00 | -1334.124 eV | 0.02% | Download CIF |
| GAFF+MACE | Pna21 (33) | 10.784 | 20.331 | 8.667 | 90.00 | 90.00 | 90.00 | -1338.159 eV | 0.75% | Download CIF |
| GAFF+MACE-OFF | Pna21 (33) | 10.766 | 20.767 | 8.377 | 90.00 | 90.00 | 90.00 | -145626.828 kJ/mol | 0.69% | Download CIF |
| GAFF+UMA | Pna21 (33) | 10.903 | 20.939 | 8.624 | 90.00 | 90.00 | 90.00 | -1334.003 eV | 0.31% | 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.