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) | 15.724 | 7.022 | 18.461 | 90.00 | 100.33 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 14.681 | 6.777 | 18.604 | 90.00 | 100.97 | 90.00 | -1334.396 eV | 1.88% | Download CIF |
| MACE-OFF | P21/c (14) | 15.300 | 6.806 | 17.768 | 90.00 | 101.54 | 90.00 | -139874.126 kJ/mol | 1.70% | Download CIF |
| UMA Best | P21/c (14) | 15.730 | 7.025 | 18.465 | 90.00 | 100.35 | 90.00 | -1323.359 eV | 0.02% | Download CIF |
| GAFF+MACE | P21/c (14) | 15.415 | 6.836 | 17.528 | 90.00 | 98.95 | 90.00 | -1334.224 eV | 1.74% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 15.608 | 6.782 | 17.301 | 90.00 | 100.51 | 90.00 | -139874.122 kJ/mol | 1.76% | Download CIF |
| GAFF+UMA | P21/c (14) | 16.179 | 6.862 | 17.569 | 90.00 | 98.82 | 90.00 | -1323.256 eV | 1.81% | 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.