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 | Pccn (56) | 6.679 | 11.679 | 16.503 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | Pccn (56) | 6.691 | 10.659 | 16.367 | 90.00 | 90.00 | 90.00 | -814.963 eV | 1.62% | Download CIF |
| MACE-OFF | Pccn (56) | 6.613 | 11.288 | 16.320 | 90.00 | 90.00 | 90.00 | -113804.907 kJ/mol | 0.91% | Download CIF |
| UMA Best | Pccn (56) | 6.655 | 11.497 | 16.544 | 90.00 | 90.00 | 90.00 | -811.325 eV | 0.36% | Download CIF |
| GAFF+MACE | Pccn (56) | 6.687 | 10.633 | 16.407 | 90.00 | 90.00 | 90.00 | -814.964 eV | 1.61% | Download CIF |
| GAFF+MACE-OFF | Pccn (56) | 6.646 | 11.179 | 16.325 | 90.00 | 90.00 | 90.00 | -113804.907 kJ/mol | 0.98% | Download CIF |
| GAFF+UMA | Pccn (56) | 6.700 | 11.323 | 16.644 | 90.00 | 90.00 | 90.00 | -811.301 eV | 0.70% | 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.