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) | 14.745 | 11.950 | 11.965 | 90.00 | 101.90 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 14.649 | 11.795 | 11.648 | 90.00 | 100.97 | 90.00 | -1404.535 eV | 0.85% | Download CIF |
| MACE-OFF | P21/c (14) | 14.509 | 11.770 | 11.860 | 90.00 | 101.22 | 90.00 | -168328.062 kJ/mol | 0.73% | Download CIF |
| UMA Best | P21/c (14) | 14.750 | 11.955 | 11.967 | 90.00 | 101.89 | 90.00 | -1401.097 eV | 0.02% | Download CIF |
| GAFF+MACE | P21/c (14) | 14.563 | 11.782 | 11.692 | 90.00 | 100.37 | 90.00 | -1404.564 eV | 0.96% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 14.375 | 11.650 | 12.040 | 90.00 | 99.72 | 90.00 | -168328.066 kJ/mol | 1.15% | Download CIF |
| GAFF+UMA | P21/c (14) | 14.697 | 11.764 | 12.118 | 90.00 | 99.44 | 90.00 | -1401.025 eV | 0.76% | 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.