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) | 7.368 | 12.096 | 9.192 | 90.00 | 113.94 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 7.298 | 12.310 | 8.960 | 90.00 | 112.09 | 90.00 | -506.718 eV | 1.05% | Download CIF |
| MACE-OFF | P21/c (14) | 7.079 | 11.894 | 9.027 | 90.00 | 114.53 | 90.00 | -59773.845 kJ/mol | 1.29% | Download CIF |
| UMA Best | P21/c (14) | 7.368 | 12.118 | 9.202 | 90.00 | 113.99 | 90.00 | -505.373 eV | 0.05% | Download CIF |
| GAFF+MACE | P21/c (14) | 7.399 | 12.305 | 8.971 | 90.00 | 110.86 | 90.00 | -506.537 eV | 1.04% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 7.031 | 12.054 | 9.004 | 90.00 | 114.10 | 90.00 | -59773.784 kJ/mol | 1.18% | Download CIF |
| GAFF+UMA | P21/c (14) | 7.316 | 12.153 | 9.132 | 90.00 | 113.32 | 90.00 | -505.256 eV | 0.36% | 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.