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) | 6.027 | 21.832 | 7.580 | 90.00 | 98.63 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 5.986 | 21.488 | 7.273 | 90.00 | 98.74 | 90.00 | -656.873 eV | 1.06% | Download CIF |
| MACE-OFF | P21/c (14) | 5.993 | 20.792 | 7.478 | 90.00 | 111.96 | 90.00 | -82095.808 kJ/mol | 2.35% | Download CIF |
| UMA | P21/c (14) | 6.031 | 21.905 | 7.581 | 90.00 | 98.52 | 90.00 | -654.286 eV | 0.08% | Download CIF |
| GAFF+MACE | P21/c (14) | 6.025 | 21.561 | 7.190 | 90.00 | 98.42 | 90.00 | -656.862 eV | 1.09% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 5.936 | 21.764 | 7.358 | 90.00 | 98.82 | 90.00 | -82682.370 kJ/mol | 0.81% | Download CIF |
| GAFF+UMA Best | P21/c (14) | 6.029 | 21.828 | 7.583 | 90.00 | 98.59 | 90.00 | -654.275 eV | 0.02% | 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.