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) | 7.936 | 22.815 | 7.044 | 90.00 | 94.48 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 7.792 | 20.534 | 7.409 | 90.00 | 92.44 | 90.00 | -835.886 eV | 3.02% | Download CIF |
| MACE-OFF | P21/c (14) | 7.862 | 21.479 | 7.188 | 90.00 | 94.13 | 90.00 | -111637.630 kJ/mol | 1.51% | Download CIF |
| UMA Best | P21/c (14) | 7.879 | 22.811 | 7.010 | 90.00 | 94.83 | 90.00 | -833.626 eV | 0.23% | Download CIF |
| GAFF+MACE | P21/c (14) | 7.698 | 22.149 | 7.443 | 90.00 | 96.19 | 90.00 | -834.304 eV | 2.09% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 7.837 | 22.583 | 7.031 | 90.00 | 95.88 | 90.00 | -111637.393 kJ/mol | 0.54% | Download CIF |
| GAFF+UMA | P21/c (14) | 7.826 | 23.048 | 7.012 | 90.00 | 95.01 | 90.00 | -833.582 eV | 0.52% | 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.