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) | 11.736 | 51.983 | 9.058 | 90.00 | 90.90 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 11.658 | 51.437 | 8.937 | 90.00 | 91.30 | 90.00 | -3861.107 eV | 0.55% | Download CIF |
| MACE-OFF | P21/c (14) | 11.587 | 51.899 | 8.973 | 90.00 | 91.03 | 90.00 | -425084.151 kJ/mol | 0.41% | Download CIF |
| UMA Best | P21/c (14) | 11.737 | 51.992 | 9.058 | 90.00 | 90.90 | 90.00 | -3837.422 eV | 0.01% | Download CIF |
| GAFF+MACE | P21/c (14) | 11.415 | 52.277 | 9.139 | 90.00 | 90.82 | 90.00 | -3860.782 eV | 0.71% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 11.315 | 51.889 | 9.068 | 90.00 | 90.66 | 90.00 | -425084.501 kJ/mol | 0.67% | Download CIF |
| GAFF+UMA | P21/c (14) | 11.768 | 51.578 | 9.102 | 90.00 | 91.20 | 90.00 | -3836.698 eV | 0.29% | 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.