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) | 12.296 | 8.915 | 13.885 | 90.00 | 117.97 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 12.038 | 8.827 | 13.492 | 90.00 | 117.10 | 90.00 | -898.668 eV | 1.06% | Download CIF |
| MACE-OFF | P21/c (14) | 11.975 | 8.753 | 13.631 | 90.00 | 116.91 | 90.00 | -103699.325 kJ/mol | 1.14% | Download CIF |
| UMA Best | P21/c (14) | 12.218 | 8.899 | 13.800 | 90.00 | 117.64 | 90.00 | -895.559 eV | 0.27% | Download CIF |
| GAFF+MACE | P21/c (14) | 11.932 | 8.770 | 13.491 | 90.00 | 116.41 | 90.00 | -898.668 eV | 1.38% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 12.567 | 7.973 | 13.709 | 90.00 | 115.06 | 90.00 | -103699.423 kJ/mol | 2.61% | Download CIF |
| GAFF+UMA | P21/c (14) | 12.376 | 8.384 | 14.201 | 90.00 | 116.66 | 90.00 | -895.454 eV | 1.60% | 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.