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) | 21.648 | 3.594 | 9.704 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | Pna21 (33) | 21.221 | 3.582 | 9.572 | 90.00 | 90.00 | 90.00 | -531.258 eV | 0.61% | Download CIF |
| MACE-OFF | Pna21 (33) | 21.233 | 3.443 | 9.749 | 90.00 | 90.00 | 90.00 | -71978.011 kJ/mol | 1.10% | Download CIF |
| UMA Best | Pna21 (33) | 21.579 | 3.590 | 9.669 | 90.00 | 90.00 | 90.00 | -529.332 eV | 0.13% | Download CIF |
| GAFF+MACE | Pna21 (33) | 21.324 | 3.581 | 9.521 | 90.00 | 90.00 | 90.00 | -531.252 eV | 0.63% | Download CIF |
| GAFF+MACE-OFF | Pna21 (33) | 21.356 | 3.404 | 9.779 | 90.00 | 90.00 | 90.00 | -71978.007 kJ/mol | 1.24% | Download CIF |
| GAFF+UMA | Pna21 (33) | 21.644 | 3.601 | 9.597 | 90.00 | 90.00 | 90.00 | -529.322 eV | 0.22% | 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.