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) | 13.390 | 46.606 | 8.739 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | Pna21 (33) | 13.895 | 45.572 | 8.108 | 90.00 | 90.00 | 90.00 | -3491.683 eV | 2.20% | Download CIF |
| MACE-OFF | Pna21 (33) | 13.263 | 45.482 | 8.628 | 90.00 | 90.00 | 90.00 | -503034.646 kJ/mol | 0.77% | Download CIF |
| UMA Best | Pna21 (33) | 13.348 | 46.363 | 8.785 | 90.00 | 90.00 | 90.00 | -3475.339 eV | 0.23% | Download CIF |
| GAFF+MACE | Pna21 (33) | 13.940 | 45.899 | 8.013 | 90.00 | 90.00 | 90.00 | -3491.482 eV | 2.32% | Download CIF |
| GAFF+MACE-OFF | Pna21 (33) | 13.476 | 45.870 | 8.601 | 90.00 | 90.00 | 90.00 | -503032.687 kJ/mol | 0.63% | Download CIF |
| GAFF+UMA | Pna21 (33) | 13.660 | 46.542 | 8.666 | 90.00 | 90.00 | 90.00 | -3474.107 eV | 0.50% | 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.