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) | 7.726 | 15.821 | 13.110 | 90.00 | 92.83 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 7.642 | 15.481 | 13.490 | 90.00 | 90.50 | 90.00 | -998.933 eV | 1.24% | Download CIF |
| MACE-OFF | P21/c (14) | 7.761 | 15.815 | 13.052 | 90.00 | 95.14 | 90.00 | -148257.850 kJ/mol | 0.37% | Download CIF |
| UMA Best | P21/c (14) | 7.728 | 15.828 | 13.116 | 90.00 | 92.85 | 90.00 | -994.872 eV | 0.02% | Download CIF |
| GAFF+MACE | P21/c (14) | 7.596 | 15.456 | 13.596 | 90.00 | 90.04 | 90.00 | -998.885 eV | 1.54% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 7.636 | 15.560 | 13.417 | 90.00 | 92.68 | 90.00 | -148257.777 kJ/mol | 0.87% | Download CIF |
| GAFF+UMA | P21/c (14) | 7.676 | 15.595 | 13.140 | 90.00 | 93.78 | 90.00 | -994.896 eV | 0.47% | 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.