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) | 16.905 | 4.006 | 18.099 | 90.00 | 111.49 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 16.832 | 3.968 | 18.011 | 90.00 | 113.72 | 90.00 | -779.153 eV | 0.52% | Download CIF |
| MACE-OFF | P21/c (14) | 16.325 | 3.887 | 17.736 | 90.00 | 111.47 | 90.00 | -91271.543 kJ/mol | 1.40% | Download CIF |
| UMA Best | P21/c (14) | 16.830 | 3.982 | 17.995 | 90.00 | 111.89 | 90.00 | -775.730 eV | 0.30% | Download CIF |
| GAFF+MACE | P21/c (14) | 16.871 | 3.976 | 17.975 | 90.00 | 114.42 | 90.00 | -779.146 eV | 0.54% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 16.747 | 3.784 | 17.673 | 90.00 | 112.29 | 90.00 | -91271.460 kJ/mol | 1.54% | Download CIF |
| GAFF+UMA | P21/c (14) | 16.956 | 3.989 | 17.846 | 90.00 | 111.75 | 90.00 | -775.557 eV | 0.37% | 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.