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) | 10.477 | 13.150 | 8.492 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | Pna21 (33) | 10.564 | 13.367 | 8.706 | 90.00 | 90.00 | 90.00 | -765.521 eV | 0.83% | Download CIF |
| MACE-OFF Best | Pna21 (33) | 10.195 | 13.119 | 8.570 | 90.00 | 90.00 | 90.00 | -148424.499 kJ/mol | 0.64% | Download CIF |
| UMA | Pna21 (33) | 10.647 | 13.301 | 8.634 | 90.00 | 90.00 | 90.00 | -764.060 eV | 0.74% | Download CIF |
| GAFF+MACE | Pna21 (33) | 10.751 | 13.330 | 8.670 | 90.00 | 90.00 | 90.00 | -765.492 eV | 1.01% | Download CIF |
| GAFF+MACE-OFF | Pna21 (33) | 9.921 | 13.125 | 8.754 | 90.00 | 90.00 | 90.00 | -148424.532 kJ/mol | 1.43% | Download CIF |
| GAFF+UMA | Pna21 (33) | 10.950 | 13.301 | 8.468 | 90.00 | 90.00 | 90.00 | -764.035 eV | 0.99% | 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.