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) | 5.607 | 10.377 | 20.890 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | P212121 (19) | 5.421 | 10.052 | 20.821 | 90.00 | 90.00 | 90.00 | -818.761 eV | 1.13% | Download CIF |
| MACE-OFF | P212121 (19) | 5.592 | 10.213 | 20.607 | 90.00 | 90.00 | 90.00 | -93698.082 kJ/mol | 0.54% | Download CIF |
| UMA Best | P212121 (19) | 5.657 | 10.458 | 20.996 | 90.00 | 90.00 | 90.00 | -814.844 eV | 0.36% | Download CIF |
| GAFF+MACE | P212121 (19) | 5.425 | 10.071 | 20.834 | 90.00 | 90.00 | 90.00 | -818.762 eV | 1.08% | Download CIF |
| GAFF+MACE-OFF | P212121 (19) | 5.694 | 10.201 | 20.775 | 90.00 | 90.00 | 90.00 | -93698.010 kJ/mol | 0.63% | Download CIF |
| GAFF+UMA | P212121 (19) | 5.754 | 10.491 | 21.060 | 90.00 | 90.00 | 90.00 | -814.728 eV | 0.75% | 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.