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) | 4.487 | 13.281 | 10.756 | 90.00 | 98.24 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 4.440 | 12.995 | 10.812 | 90.00 | 93.82 | 90.00 | -423.806 eV | 1.03% | Download CIF |
| MACE-OFF | P21/c (14) | 4.292 | 13.206 | 10.763 | 90.00 | 98.57 | 90.00 | -51790.879 kJ/mol | 0.86% | Download CIF |
| UMA Best | P21/c (14) | 4.489 | 13.295 | 10.764 | 90.00 | 98.27 | 90.00 | -421.647 eV | 0.04% | Download CIF |
| GAFF+MACE | P21/c (14) | 4.328 | 13.020 | 11.089 | 90.00 | 92.39 | 90.00 | -423.825 eV | 1.98% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 4.271 | 13.313 | 10.899 | 90.00 | 98.16 | 90.00 | -51790.872 kJ/mol | 1.07% | Download CIF |
| GAFF+UMA | P21/c (14) | 4.413 | 13.338 | 10.907 | 90.00 | 97.41 | 90.00 | -421.640 eV | 0.66% | 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.