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) | 12.755 | 13.906 | 7.970 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | Pna21 (33) | 12.179 | 11.441 | 7.321 | 90.00 | 90.00 | 90.00 | -752.280 eV | 5.06% | Download CIF |
| MACE-OFF | Pna21 (33) | 12.724 | 13.772 | 7.831 | 90.00 | 90.00 | 90.00 | -121941.978 kJ/mol | 0.49% | Download CIF |
| UMA Best | Pna21 (33) | 12.757 | 13.904 | 7.971 | 90.00 | 90.00 | 90.00 | -976.682 eV | 0.01% | Download CIF |
| GAFF+MACE | Pna21 (33) | 12.309 | 13.861 | 8.167 | 90.00 | 90.00 | 90.00 | -977.634 eV | 1.05% | Download CIF |
| GAFF+MACE-OFF | Pna21 (33) | 12.622 | 13.844 | 7.814 | 90.00 | 90.00 | 90.00 | -121941.892 kJ/mol | 0.57% | Download CIF |
| GAFF+UMA | Pna21 (33) | 12.695 | 13.954 | 8.048 | 90.00 | 90.00 | 90.00 | -976.616 eV | 0.30% | 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.