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 | P21/c (14) | 7.845 | 6.462 | 20.076 | 90.00 | 109.78 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 8.588 | 6.965 | 16.867 | 90.00 | 116.24 | 90.00 | -635.124 eV | 6.14% | Download CIF |
| MACE-OFF | P21/c (14) | 7.756 | 6.400 | 19.860 | 90.00 | 111.75 | 90.00 | -98412.019 kJ/mol | 0.71% | Download CIF |
| UMA Best | P21/c (14) | 7.904 | 6.536 | 20.168 | 90.00 | 109.89 | 90.00 | -635.247 eV | 0.40% | Download CIF |
| GAFF+MACE | P21/c (14) | 7.707 | 6.956 | 18.596 | 90.00 | 109.93 | 90.00 | -634.942 eV | 2.81% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 7.883 | 6.414 | 19.638 | 90.00 | 112.76 | 90.00 | -98412.028 kJ/mol | 0.85% | Download CIF |
| GAFF+UMA | P21/c (14) | 7.862 | 6.534 | 20.567 | 90.00 | 108.76 | 90.00 | -635.217 eV | 0.72% | 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.