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 | P212121 (19) | 5.132 | 15.541 | 26.409 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | P212121 (19) | 5.070 | 16.108 | 26.027 | 90.00 | 90.00 | 90.00 | -1409.771 eV | 1.05% | Download CIF |
| MACE-OFF | P212121 (19) | 5.040 | 15.107 | 26.018 | 90.00 | 90.00 | 90.00 | -152376.097 kJ/mol | 1.01% | Download CIF |
| UMA Best | P212121 (19) | 5.133 | 15.548 | 26.425 | 90.00 | 90.00 | 90.00 | -1405.629 eV | 0.02% | Download CIF |
| GAFF+MACE | P212121 (19) | 4.982 | 15.767 | 26.446 | 90.00 | 90.00 | 90.00 | -1408.898 eV | 0.75% | Download CIF |
| GAFF+MACE-OFF | P212121 (19) | 5.000 | 15.524 | 26.090 | 90.00 | 90.00 | 90.00 | -152375.834 kJ/mol | 0.65% | Download CIF |
| GAFF+UMA | P212121 (19) | 5.126 | 15.667 | 26.549 | 90.00 | 90.00 | 90.00 | -1405.332 eV | 0.24% | 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.