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) | 11.447 | 7.526 | 12.837 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | Pna21 (33) | 10.983 | 7.867 | 12.641 | 90.00 | 90.00 | 90.00 | -741.826 eV | 1.69% | Download CIF |
| MACE-OFF | Pna21 (33) | 11.212 | 7.355 | 12.744 | 90.00 | 90.00 | 90.00 | -77153.254 kJ/mol | 0.84% | Download CIF |
| UMA Best | Pna21 (33) | 11.453 | 7.527 | 12.849 | 90.00 | 90.00 | 90.00 | -740.987 eV | 0.02% | Download CIF |
| GAFF+MACE | Pna21 (33) | 11.012 | 7.663 | 12.823 | 90.00 | 90.00 | 90.00 | -741.674 eV | 0.96% | Download CIF |
| GAFF+MACE-OFF | Pna21 (33) | 11.120 | 7.398 | 12.825 | 90.00 | 90.00 | 90.00 | -77153.189 kJ/mol | 0.78% | Download CIF |
| GAFF+UMA | Pna21 (33) | 11.221 | 7.540 | 12.891 | 90.00 | 90.00 | 90.00 | -740.946 eV | 0.43% | 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.