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) | 17.642 | 13.806 | 6.074 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | Pna21 (33) | 17.137 | 12.981 | 5.878 | 90.00 | 90.00 | 90.00 | -958.368 eV | 2.01% | Download CIF |
| MACE-OFF | Pna21 (33) | 17.294 | 13.353 | 5.937 | 90.00 | 90.00 | 90.00 | -126137.889 kJ/mol | 1.25% | Download CIF |
| UMA Best | Pna21 (33) | 17.650 | 13.682 | 6.026 | 90.00 | 90.00 | 90.00 | -947.237 eV | 0.29% | Download CIF |
| GAFF+MACE | Pna21 (33) | 17.279 | 12.909 | 5.853 | 90.00 | 90.00 | 90.00 | -958.292 eV | 2.03% | Download CIF |
| GAFF+MACE-OFF | Pna21 (33) | 17.553 | 13.183 | 5.901 | 90.00 | 90.00 | 90.00 | -126137.670 kJ/mol | 1.31% | Download CIF |
| GAFF+UMA | Pna21 (33) | 17.919 | 13.488 | 6.023 | 90.00 | 90.00 | 90.00 | -947.126 eV | 0.79% | 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.