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 (4) | 5.840 | 11.631 | 14.271 | 90.00 | 94.73 | 90.00 | - | - | Download CIF |
| MACE | P21 (4) | 5.814 | 11.634 | 14.137 | 90.00 | 94.15 | 90.00 | -656.030 eV | 0.29% | Download CIF |
| MACE-OFF | P21 (4) | 5.846 | 11.547 | 13.692 | 90.00 | 94.88 | 90.00 | -70620.409 kJ/mol | 0.83% | Download CIF |
| UMA Best | P21 (4) | 5.844 | 11.641 | 14.284 | 90.00 | 94.65 | 90.00 | -652.808 eV | 0.05% | Download CIF |
| GAFF+MACE | P21 (4) | 5.756 | 11.524 | 14.305 | 90.00 | 94.71 | 90.00 | -655.835 eV | 0.43% | Download CIF |
| GAFF+MACE-OFF | P21 (4) | 5.773 | 11.374 | 14.171 | 90.00 | 95.93 | 90.00 | -70620.287 kJ/mol | 0.79% | Download CIF |
| GAFF+UMA | P21 (4) | 5.797 | 11.499 | 14.409 | 90.00 | 95.48 | 90.00 | -652.673 eV | 0.54% | 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.