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) | 13.258 | 10.122 | 20.071 | 90.00 | 128.97 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 12.755 | 9.869 | 20.167 | 90.00 | 129.07 | 90.00 | -1374.271 eV | 1.14% | Download CIF |
| MACE-OFF | P21/c (14) | 12.878 | 9.929 | 17.201 | 90.00 | 128.16 | 90.00 | -139510.674 kJ/mol | 3.25% | Download CIF |
| UMA Best | P21/c (14) | 13.088 | 9.984 | 19.855 | 90.00 | 128.77 | 90.00 | -1368.785 eV | 0.64% | Download CIF |
| GAFF+MACE | P21/c (14) | 12.719 | 9.860 | 20.191 | 90.00 | 128.99 | 90.00 | -1374.273 eV | 1.21% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 12.807 | 9.782 | 19.535 | 90.00 | 128.45 | 90.00 | -141461.606 kJ/mol | 1.62% | Download CIF |
| GAFF+UMA | P21/c (14) | 13.051 | 9.962 | 19.848 | 90.00 | 128.61 | 90.00 | -1368.752 eV | 0.74% | 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.