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) | 6.083 | 14.063 | 21.925 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | P212121 (19) | 5.973 | 13.824 | 21.502 | 90.00 | 90.00 | 90.00 | -1317.157 eV | 0.91% | Download CIF |
| MACE-OFF | P212121 (19) | 6.007 | 13.898 | 21.652 | 90.00 | 90.00 | 90.00 | -137439.136 kJ/mol | 0.61% | Download CIF |
| UMA Best | P212121 (19) | 6.085 | 14.069 | 21.935 | 90.00 | 90.00 | 90.00 | -1310.542 eV | 0.02% | Download CIF |
| GAFF+MACE | P212121 (19) | 6.078 | 13.826 | 21.434 | 90.00 | 90.00 | 90.00 | -1317.059 eV | 0.67% | Download CIF |
| GAFF+MACE-OFF | P212121 (19) | 6.091 | 13.836 | 21.576 | 90.00 | 90.00 | 90.00 | -137439.075 kJ/mol | 0.56% | Download CIF |
| GAFF+UMA | P212121 (19) | 6.224 | 13.975 | 21.756 | 90.00 | 90.00 | 90.00 | -1310.448 eV | 0.62% | 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.