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 | Pbcn (60) | 16.987 | 7.995 | 11.802 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | Pbcn (60) | 16.271 | 7.678 | 11.847 | 90.00 | 90.00 | 90.00 | -1073.256 eV | 1.43% | Download CIF |
| MACE-OFF | Pbcn (60) | 16.999 | 7.690 | 11.761 | 90.00 | 90.00 | 90.00 | -124198.982 kJ/mol | 0.71% | Download CIF |
| UMA Best | Pbcn (60) | 16.991 | 7.994 | 11.807 | 90.00 | 90.00 | 90.00 | -1066.365 eV | 0.01% | Download CIF |
| GAFF+MACE | Pbcn (60) | 16.377 | 7.541 | 12.409 | 90.00 | 90.00 | 90.00 | -1073.090 eV | 2.40% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 11.873 | 17.080 | 7.588 | 90.00 | 90.00 | 90.00 | -124198.943 kJ/mol | 29.90% | Download CIF |
| GAFF+UMA | Pbcn (60) | 16.984 | 7.629 | 12.216 | 90.00 | 90.00 | 90.00 | -1066.297 eV | 1.35% | 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.