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) | 31.807 | 11.801 | 6.799 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | Pna21 (33) | 30.379 | 11.634 | 6.718 | 90.00 | 90.00 | 90.00 | -1633.482 eV | 1.18% | Download CIF |
| MACE-OFF | Pna21 (33) | 30.566 | 11.625 | 6.675 | 90.00 | 90.00 | 90.00 | -164192.420 kJ/mol | 1.20% | Download CIF |
| UMA Best | Pna21 (33) | 31.560 | 11.827 | 6.747 | 90.00 | 90.00 | 90.00 | -1627.153 eV | 0.29% | Download CIF |
| GAFF+MACE | Pna21 (33) | 30.466 | 11.478 | 6.808 | 90.00 | 90.00 | 90.00 | -1633.325 eV | 1.18% | Download CIF |
| GAFF+MACE-OFF | Pna21 (33) | 30.491 | 11.540 | 6.804 | 90.00 | 90.00 | 90.00 | -164192.230 kJ/mol | 1.07% | Download CIF |
| GAFF+UMA | Pna21 (33) | 30.947 | 11.578 | 6.859 | 90.00 | 90.00 | 90.00 | -1626.983 eV | 0.91% | 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.