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) | 11.136 | 19.912 | 8.593 | 90.00 | 107.32 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 11.404 | 19.530 | 7.982 | 90.00 | 104.25 | 90.00 | -1155.044 eV | 2.19% | Download CIF |
| MACE-OFF | P21/c (14) | 10.931 | 19.494 | 8.257 | 90.00 | 105.74 | 90.00 | -132515.742 kJ/mol | 1.45% | Download CIF |
| UMA Best | P21/c (14) | 11.133 | 19.884 | 8.587 | 90.00 | 107.24 | 90.00 | -1152.539 eV | 0.05% | Download CIF |
| GAFF+MACE | P21/c (14) | 10.135 | 19.141 | 9.481 | 90.00 | 105.87 | 90.00 | -1154.125 eV | 4.00% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 10.066 | 18.526 | 9.730 | 90.00 | 106.97 | 90.00 | -132515.079 kJ/mol | 5.00% | Download CIF |
| GAFF+UMA | P21/c (14) | 10.285 | 18.798 | 9.987 | 90.00 | 108.28 | 90.00 | -1151.619 eV | 5.00% | 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.