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) | 9.798 | 11.715 | 13.335 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | Pna21 (33) | 10.001 | 11.713 | 12.619 | 90.00 | 90.00 | 90.00 | -1021.340 eV | 1.24% | Download CIF |
| MACE-OFF | Pna21 (33) | 9.666 | 11.655 | 13.111 | 90.00 | 90.00 | 90.00 | -110385.884 kJ/mol | 0.59% | Download CIF |
| UMA Best | Pna21 (33) | 9.785 | 11.710 | 13.298 | 90.00 | 90.00 | 90.00 | -1016.850 eV | 0.08% | Download CIF |
| GAFF+MACE | Pna21 (33) | 9.991 | 11.721 | 12.623 | 90.00 | 90.00 | 90.00 | -1021.336 eV | 1.22% | Download CIF |
| GAFF+MACE-OFF | Pna21 (33) | 9.538 | 11.413 | 13.312 | 90.00 | 90.00 | 90.00 | -110385.931 kJ/mol | 0.90% | Download CIF |
| GAFF+UMA | Pna21 (33) | 9.660 | 11.437 | 13.503 | 90.00 | 90.00 | 90.00 | -1016.841 eV | 0.84% | 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.