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 | P-421c (114) | 9.735 | 9.735 | 9.692 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE Best | P-421c (114) | 9.754 | 9.754 | 9.864 | 90.00 | 90.00 | 90.00 | -582.724 eV | 0.36% | Download CIF |
| MACE-OFF | P-421c (114) | 9.668 | 9.668 | 9.609 | 90.00 | 90.00 | 90.00 | -108456.077 kJ/mol | 0.37% | Download CIF |
| UMA | P-421c (114) | 9.840 | 9.840 | 9.718 | 90.00 | 90.00 | 90.00 | -581.177 eV | 0.40% | Download CIF |
| GAFF+MACE | P21 (4) | 9.833 | 9.833 | 9.918 | 90.00 | 90.00 | 90.00 | -582.679 eV | 0.72% | Download CIF |
| GAFF+MACE-OFF | P21 (4) | 9.619 | 9.632 | 9.632 | 90.00 | 90.00 | 90.00 | -108456.063 kJ/mol | 0.48% | Download CIF |
| GAFF+UMA | P-421c (114) | 9.912 | 9.912 | 9.730 | 90.00 | 90.00 | 90.00 | -581.139 eV | 0.67% | 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.