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) | 6.762 | 22.605 | 9.013 | 90.00 | 97.43 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 6.584 | 21.955 | 8.892 | 90.00 | 97.49 | 90.00 | -950.440 eV | 1.15% | Download CIF |
| MACE-OFF | P21/c (14) | 6.741 | 21.891 | 8.909 | 90.00 | 99.41 | 90.00 | -110326.936 kJ/mol | 0.95% | Download CIF |
| UMA Best | P21/c (14) | 6.765 | 22.614 | 9.019 | 90.00 | 97.44 | 90.00 | -945.769 eV | 0.02% | Download CIF |
| GAFF+MACE | P21/c (14) | 6.568 | 21.712 | 8.952 | 90.00 | 97.45 | 90.00 | -950.391 eV | 1.25% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 6.800 | 21.771 | 8.903 | 90.00 | 99.80 | 90.00 | -110326.934 kJ/mol | 1.13% | Download CIF |
| GAFF+UMA | P21/c (14) | 6.787 | 22.552 | 9.043 | 90.00 | 98.27 | 90.00 | -945.763 eV | 0.23% | 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.