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) | 8.956 | 26.485 | 4.792 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | Pna21 (33) | 8.787 | 26.191 | 4.710 | 90.00 | 90.00 | 90.00 | -771.146 eV | 0.78% | Download CIF |
| MACE-OFF Best | Pna21 (33) | 8.995 | 26.433 | 4.774 | 90.00 | 90.00 | 90.00 | -92991.101 kJ/mol | 0.17% | Download CIF |
| UMA | Pna21 (33) | 8.991 | 26.553 | 4.811 | 90.00 | 90.00 | 90.00 | -767.903 eV | 0.17% | Download CIF |
| GAFF+MACE | Pna21 (33) | 8.792 | 26.263 | 4.700 | 90.00 | 90.00 | 90.00 | -771.138 eV | 0.76% | Download CIF |
| GAFF+MACE-OFF | Pna21 (33) | 9.078 | 26.525 | 4.704 | 90.00 | 90.00 | 90.00 | -92991.101 kJ/mol | 0.56% | Download CIF |
| GAFF+UMA | Pna21 (33) | 9.098 | 26.664 | 4.766 | 90.00 | 90.00 | 90.00 | -767.864 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.