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) | 9.803 | 10.747 | 19.246 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | P212121 (19) | 9.226 | 10.516 | 19.044 | 90.00 | 90.00 | 90.00 | -1251.007 eV | 1.51% | Download CIF |
| MACE-OFF | P212121 (19) | 9.522 | 10.701 | 18.705 | 90.00 | 90.00 | 90.00 | -143689.347 kJ/mol | 1.02% | Download CIF |
| UMA Best | P212121 (19) | 9.797 | 10.741 | 19.227 | 90.00 | 90.00 | 90.00 | -1249.410 eV | 0.04% | Download CIF |
| GAFF+MACE | P212121 (19) | 8.950 | 10.750 | 19.215 | 90.00 | 90.00 | 90.00 | -1250.604 eV | 1.48% | Download CIF |
| GAFF+MACE-OFF | P212121 (19) | 9.091 | 10.997 | 19.126 | 90.00 | 90.00 | 90.00 | -143689.225 kJ/mol | 1.70% | Download CIF |
| GAFF+UMA | P212121 (19) | 9.772 | 10.608 | 19.246 | 90.00 | 90.00 | 90.00 | -1249.240 eV | 0.27% | 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.