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 | P-1 (2) | 9.540 | 12.928 | 14.473 | 112.32 | 105.40 | 98.30 | - | - | Download CIF |
| MACE | P-1 (2) | 9.408 | 12.855 | 14.324 | 112.22 | 105.11 | 98.31 | -1050.004 eV | 0.53% | Download CIF |
| MACE-OFF | P-1 (2) | 9.151 | 12.706 | 13.715 | 111.79 | 105.23 | 97.07 | -84350.095 kJ/mol | 2.02% | Download CIF |
| UMA Best | P-1 (2) | 9.507 | 12.915 | 14.295 | 112.05 | 105.36 | 98.03 | -1047.969 eV | 0.33% | Download CIF |
| GAFF+MACE | P-1 (2) | 9.191 | 12.817 | 14.422 | 112.75 | 101.85 | 98.62 | -1049.923 eV | 1.21% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 8.991 | 12.671 | 13.899 | 112.07 | 102.52 | 97.47 | -84350.050 kJ/mol | 2.32% | Download CIF |
| GAFF+UMA | P-1 (2) | 9.228 | 12.787 | 14.287 | 112.10 | 102.79 | 98.11 | -1047.895 eV | 1.22% | 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.