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) | 13.667 | 4.889 | 22.522 | 90.00 | 104.11 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 13.572 | 4.770 | 21.911 | 90.00 | 104.97 | 90.00 | -934.702 eV | 1.05% | Download CIF |
| MACE-OFF | P21/c (14) | 12.867 | 4.785 | 22.270 | 90.00 | 102.83 | 90.00 | -113768.905 kJ/mol | 1.64% | Download CIF |
| UMA Best | P21/c (14) | 13.526 | 4.801 | 22.413 | 90.00 | 103.86 | 90.00 | -932.659 eV | 0.58% | Download CIF |
| GAFF+MACE | P21/c (14) | 13.625 | 4.796 | 21.951 | 90.00 | 101.98 | 90.00 | -934.517 eV | 0.99% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 12.968 | 4.791 | 22.113 | 90.00 | 100.19 | 90.00 | -113768.874 kJ/mol | 1.85% | Download CIF |
| GAFF+UMA | P21/c (14) | 13.535 | 4.827 | 22.023 | 90.00 | 101.06 | 90.00 | -932.630 eV | 1.02% | 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.