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 (4) | 14.302 | 11.475 | 15.919 | 90.00 | 106.04 | 90.00 | - | - | Download CIF |
| MACE | P21 (4) | 14.222 | 11.405 | 15.792 | 90.00 | 105.91 | 90.00 | -1687.028 eV | 0.34% | Download CIF |
| MACE-OFF | P21 (4) | 13.955 | 11.307 | 15.690 | 90.00 | 105.07 | 90.00 | -129045.052 kJ/mol | 0.98% | Download CIF |
| UMA Best | P21 (4) | 14.293 | 11.469 | 15.893 | 90.00 | 106.01 | 90.00 | -1678.718 eV | 0.05% | Download CIF |
| GAFF+MACE | P21 (4) | 14.042 | 11.253 | 15.548 | 90.00 | 105.72 | 90.00 | -1686.890 eV | 1.04% | Download CIF |
| GAFF+MACE-OFF | P21 (4) | 14.042 | 11.236 | 15.679 | 90.00 | 105.44 | 90.00 | -129043.753 kJ/mol | 0.96% | Download CIF |
| GAFF+UMA | P21 (4) | 14.271 | 11.347 | 15.860 | 90.00 | 106.16 | 90.00 | -1678.578 eV | 0.29% | 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.