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) | 7.052 | 12.482 | 19.673 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | P212121 (19) | 6.869 | 12.791 | 19.387 | 90.00 | 90.00 | 90.00 | -1154.017 eV | 1.09% | Download CIF |
| MACE-OFF | P212121 (19) | 6.815 | 12.326 | 19.568 | 90.00 | 90.00 | 90.00 | -151353.011 kJ/mol | 0.86% | Download CIF |
| UMA Best | P212121 (19) | 6.961 | 12.475 | 19.725 | 90.00 | 90.00 | 90.00 | -1149.767 eV | 0.27% | Download CIF |
| GAFF+MACE | P212121 (19) | 6.796 | 12.523 | 20.567 | 90.00 | 90.00 | 90.00 | -1153.831 eV | 1.42% | Download CIF |
| GAFF+MACE-OFF | P212121 (19) | 6.645 | 12.195 | 20.848 | 90.00 | 90.00 | 90.00 | -151352.683 kJ/mol | 2.34% | Download CIF |
| GAFF+UMA | P212121 (19) | 6.733 | 12.386 | 20.966 | 90.00 | 90.00 | 90.00 | -1149.611 eV | 1.98% | 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.