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) | 11.855 | 16.029 | 16.339 | 90.00 | 126.94 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 11.492 | 16.226 | 16.821 | 90.00 | 130.54 | 90.00 | -1643.982 eV | 1.54% | Download CIF |
| MACE-OFF | P21/c (14) | 11.682 | 15.849 | 16.165 | 90.00 | 127.51 | 90.00 | -160565.527 kJ/mol | 0.66% | Download CIF |
| UMA Best | P21/c (14) | 11.858 | 16.033 | 16.348 | 90.00 | 126.95 | 90.00 | -1634.000 eV | 0.02% | Download CIF |
| GAFF+MACE | P21/c (14) | 11.374 | 16.631 | 16.617 | 90.00 | 129.87 | 90.00 | -1643.737 eV | 1.86% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 11.697 | 16.384 | 15.442 | 90.00 | 125.89 | 90.00 | -160565.548 kJ/mol | 1.60% | Download CIF |
| GAFF+UMA | P21/c (14) | 11.851 | 16.419 | 15.722 | 90.00 | 125.98 | 90.00 | -1633.705 eV | 1.13% | 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.