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) | 12.257 | 4.572 | 16.943 | 90.00 | 108.56 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 11.948 | 4.625 | 17.087 | 90.00 | 110.21 | 90.00 | -625.925 eV | 0.91% | Download CIF |
| MACE-OFF | P21/c (14) | 12.196 | 4.282 | 17.165 | 90.00 | 109.58 | 90.00 | -76385.843 kJ/mol | 1.45% | Download CIF |
| UMA Best | P21/c (14) | 12.239 | 4.571 | 16.945 | 90.00 | 108.64 | 90.00 | -623.054 eV | 0.04% | Download CIF |
| GAFF+MACE | P21/c (14) | 11.925 | 4.673 | 16.699 | 90.00 | 109.24 | 90.00 | -625.871 eV | 1.12% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 11.807 | 4.712 | 15.751 | 90.00 | 106.16 | 90.00 | -76385.850 kJ/mol | 2.52% | Download CIF |
| GAFF+UMA | P21/c (14) | 12.227 | 4.598 | 16.742 | 90.00 | 108.49 | 90.00 | -622.982 eV | 0.34% | 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.