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) | 6.574 | 8.393 | 16.686 | 90.00 | 106.41 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 6.554 | 8.372 | 16.431 | 90.00 | 110.30 | 90.00 | -621.961 eV | 0.71% | Download CIF |
| MACE-OFF Best | P21/c (14) | 6.533 | 8.245 | 16.643 | 90.00 | 106.85 | 90.00 | -82301.255 kJ/mol | 0.48% | Download CIF |
| UMA | P21/c (14) | 6.651 | 8.494 | 16.806 | 90.00 | 106.36 | 90.00 | -619.639 eV | 0.52% | Download CIF |
| GAFF+MACE | P21/c (14) | 6.540 | 8.377 | 16.564 | 90.00 | 110.34 | 90.00 | -621.925 eV | 0.60% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 6.437 | 8.350 | 16.863 | 90.00 | 107.12 | 90.00 | -82301.222 kJ/mol | 0.68% | Download CIF |
| GAFF+UMA | P21/c (14) | 6.626 | 8.513 | 16.854 | 90.00 | 106.10 | 90.00 | -619.597 eV | 0.57% | 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.