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) | 14.918 | 4.922 | 22.744 | 90.00 | 116.41 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 13.997 | 4.929 | 22.389 | 90.00 | 118.19 | 90.00 | -949.878 eV | 1.48% | Download CIF |
| MACE-OFF | P21/c (14) | 14.680 | 4.862 | 22.369 | 90.00 | 117.42 | 90.00 | -114341.426 kJ/mol | 0.84% | Download CIF |
| UMA | P21/c (14) | 14.820 | 4.895 | 22.619 | 90.00 | 116.90 | 90.00 | -946.782 eV | 0.34% | Download CIF |
| GAFF+MACE | P21/c (14) | 14.009 | 4.929 | 22.447 | 90.00 | 118.41 | 90.00 | -949.871 eV | 1.44% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 14.544 | 4.843 | 22.529 | 90.00 | 117.82 | 90.00 | -114341.484 kJ/mol | 0.97% | Download CIF |
| GAFF+UMA Best | P21/c (14) | 14.763 | 4.901 | 22.783 | 90.00 | 116.83 | 90.00 | -946.730 eV | 0.31% | 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.