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) | 7.573 | 40.991 | 5.837 | 90.00 | 93.79 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 7.945 | 40.462 | 5.898 | 90.00 | 93.31 | 90.00 | -1248.402 eV | 1.25% | Download CIF |
| MACE-OFF | P21/c (14) | 7.467 | 40.617 | 5.757 | 90.00 | 94.00 | 90.00 | -124673.820 kJ/mol | 0.63% | Download CIF |
| UMA Best | P21/c (14) | 7.576 | 41.011 | 5.839 | 90.00 | 93.79 | 90.00 | -1248.374 eV | 0.02% | Download CIF |
| GAFF+MACE | P21/c (14) | 7.972 | 41.243 | 5.663 | 90.00 | 93.44 | 90.00 | -1248.383 eV | 1.51% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 7.547 | 41.795 | 5.489 | 90.00 | 95.23 | 90.00 | -124673.308 kJ/mol | 1.51% | Download CIF |
| GAFF+UMA | P21/c (14) | 7.760 | 41.771 | 5.639 | 90.00 | 94.59 | 90.00 | -1248.143 eV | 1.37% | 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.