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) | 16.198 | 7.961 | 17.666 | 90.00 | 107.49 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 15.940 | 7.952 | 17.557 | 90.00 | 110.49 | 90.00 | -1496.087 eV | 0.66% | Download CIF |
| MACE-OFF | P21/c (14) | 15.872 | 7.927 | 17.280 | 90.00 | 105.93 | 90.00 | -164107.753 kJ/mol | 0.92% | Download CIF |
| UMA Best | P21/c (14) | 16.186 | 7.951 | 17.653 | 90.00 | 107.44 | 90.00 | -1490.079 eV | 0.05% | Download CIF |
| GAFF+MACE | P21/c (14) | 15.635 | 8.036 | 17.872 | 90.00 | 112.20 | 90.00 | -1496.092 eV | 1.37% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 15.283 | 7.991 | 17.943 | 90.00 | 107.67 | 90.00 | -164107.875 kJ/mol | 1.28% | Download CIF |
| GAFF+UMA | P21/c (14) | 15.681 | 8.009 | 18.404 | 90.00 | 109.38 | 90.00 | -1489.805 eV | 1.50% | 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.