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 | P21/c (14) | 7.624 | 29.912 | 12.186 | 90.00 | 122.42 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 7.522 | 29.263 | 11.993 | 90.00 | 120.70 | 90.00 | -1572.958 eV | 1.01% | Download CIF |
| MACE-OFF | P21/c (14) | 7.433 | 29.451 | 11.868 | 90.00 | 122.01 | 90.00 | -162445.472 kJ/mol | 1.15% | Download CIF |
| UMA Best | P21/c (14) | 7.574 | 29.963 | 12.101 | 90.00 | 122.07 | 90.00 | -1565.895 eV | 0.29% | Download CIF |
| GAFF+MACE | P21/c (14) | 7.669 | 29.085 | 11.568 | 90.00 | 117.65 | 90.00 | -1573.055 eV | 1.85% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 7.526 | 29.471 | 11.548 | 90.00 | 119.34 | 90.00 | -162445.410 kJ/mol | 1.62% | Download CIF |
| GAFF+UMA | P21/c (14) | 7.723 | 29.407 | 11.797 | 90.00 | 119.13 | 90.00 | -1565.686 eV | 1.33% | 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.