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) | 8.900 | 13.608 | 6.762 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE Best | Pna21 (33) | 8.917 | 13.543 | 6.752 | 90.00 | 90.00 | 90.00 | -487.972 eV | 0.14% | Download CIF |
| MACE-OFF | Pna21 (33) | 9.116 | 13.538 | 6.992 | 90.00 | 90.00 | 90.00 | -104366.542 kJ/mol | 1.06% | Download CIF |
| UMA | Pna21 (33) | 9.066 | 13.936 | 6.903 | 90.00 | 90.00 | 90.00 | -483.963 eV | 1.06% | Download CIF |
| GAFF+MACE | Pna21 (33) | 8.938 | 13.471 | 6.778 | 90.00 | 90.00 | 90.00 | -487.967 eV | 0.28% | Download CIF |
| GAFF+MACE-OFF | Pna21 (33) | 8.869 | 13.870 | 7.213 | 90.00 | 90.00 | 90.00 | -104366.856 kJ/mol | 1.49% | Download CIF |
| GAFF+UMA | Pna21 (33) | 8.964 | 13.993 | 7.073 | 90.00 | 90.00 | 90.00 | -483.935 eV | 1.36% | 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.