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) | 7.557 | 11.458 | 17.602 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | Pna21 (33) | 7.476 | 11.574 | 17.015 | 90.00 | 90.00 | 90.00 | -1012.461 eV | 0.90% | Download CIF |
| MACE-OFF | Pna21 (33) | 7.513 | 11.314 | 17.607 | 90.00 | 90.00 | 90.00 | -112282.450 kJ/mol | 0.31% | Download CIF |
| UMA Best | Pna21 (33) | 7.653 | 11.464 | 17.523 | 90.00 | 90.00 | 90.00 | -1011.098 eV | 0.30% | Download CIF |
| GAFF+MACE | Pna21 (33) | 7.398 | 11.204 | 17.952 | 90.00 | 90.00 | 90.00 | -1011.348 eV | 1.05% | Download CIF |
| GAFF+MACE-OFF | Pna21 (33) | 7.404 | 10.769 | 18.473 | 90.00 | 90.00 | 90.00 | -112282.263 kJ/mol | 2.17% | Download CIF |
| GAFF+UMA | Pna21 (33) | 7.770 | 10.995 | 18.422 | 90.00 | 90.00 | 90.00 | -1010.177 eV | 1.92% | 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.