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 | P21/c (14) | 10.425 | 13.829 | 13.712 | 90.00 | 97.52 | 90.00 | - | - | Download CIF |
| MACE Best | P21/c (14) | 10.429 | 13.834 | 13.718 | 90.00 | 97.52 | 90.00 | -1312.944 eV | 0.02% | Download CIF |
| MACE-OFF | P21/c (14) | 10.386 | 13.169 | 14.016 | 90.00 | 98.09 | 90.00 | -161773.635 kJ/mol | 1.28% | Download CIF |
| UMA | P21/c (14) | 10.434 | 13.841 | 13.726 | 90.00 | 97.49 | 90.00 | -1311.090 eV | 0.05% | Download CIF |
| GAFF+MACE | P21/c (14) | 10.325 | 13.991 | 13.822 | 90.00 | 97.29 | 90.00 | -1312.874 eV | 0.51% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 10.207 | 13.617 | 13.890 | 90.00 | 96.55 | 90.00 | -161773.500 kJ/mol | 0.91% | Download CIF |
| GAFF+UMA | P21/c (14) | 10.275 | 14.079 | 13.856 | 90.00 | 96.60 | 90.00 | -1310.975 eV | 0.80% | 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.