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 (4) | 7.080 | 32.916 | 7.481 | 90.00 | 113.62 | 90.00 | - | - | Download CIF |
| MACE | P21 (4) | 7.072 | 32.720 | 7.527 | 90.00 | 112.82 | 90.00 | -1060.894 eV | 0.29% | Download CIF |
| MACE-OFF | P21 (4) | 6.924 | 31.624 | 7.533 | 90.00 | 111.55 | 90.00 | -128659.747 kJ/mol | 1.33% | Download CIF |
| UMA Best | P21 (4) | 7.087 | 32.946 | 7.488 | 90.00 | 113.61 | 90.00 | -1055.013 eV | 0.05% | Download CIF |
| GAFF+MACE | P21 (4) | 6.947 | 33.632 | 7.404 | 90.00 | 110.98 | 90.00 | -1060.952 eV | 1.09% | Download CIF |
| GAFF+MACE-OFF | P21 (4) | 6.955 | 32.659 | 7.449 | 90.00 | 111.89 | 90.00 | -128659.571 kJ/mol | 0.66% | Download CIF |
| GAFF+UMA | P21 (4) | 7.147 | 33.826 | 7.521 | 90.00 | 115.63 | 90.00 | -1054.808 eV | 0.89% | 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.