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 | P212121 (19) | 8.508 | 12.991 | 16.529 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | P212121 (19) | 8.453 | 12.541 | 16.099 | 90.00 | 90.00 | 90.00 | -1218.098 eV | 1.12% | Download CIF |
| MACE-OFF | P212121 (19) | 8.271 | 12.812 | 16.250 | 90.00 | 90.00 | 90.00 | -114746.447 kJ/mol | 0.98% | Download CIF |
| UMA Best | P212121 (19) | 8.509 | 12.995 | 16.534 | 90.00 | 90.00 | 90.00 | -1211.931 eV | 0.01% | Download CIF |
| GAFF+MACE | P212121 (19) | 8.381 | 12.720 | 16.267 | 90.00 | 90.00 | 90.00 | -1217.999 eV | 0.86% | Download CIF |
| GAFF+MACE-OFF | P212121 (19) | 8.202 | 12.935 | 16.477 | 90.00 | 90.00 | 90.00 | -114746.323 kJ/mol | 0.73% | Download CIF |
| GAFF+UMA | P212121 (19) | 8.409 | 13.029 | 16.692 | 90.00 | 90.00 | 90.00 | -1211.841 eV | 0.41% | 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.