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) | 9.002 | 14.970 | 24.507 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | P212121 (19) | 8.835 | 14.871 | 24.465 | 90.00 | 90.00 | 90.00 | -2214.408 eV | 0.45% | Download CIF |
| MACE-OFF | P212121 (19) | 8.836 | 14.741 | 24.229 | 90.00 | 90.00 | 90.00 | -228854.611 kJ/mol | 0.75% | Download CIF |
| UMA Best | P212121 (19) | 8.932 | 14.978 | 24.581 | 90.00 | 90.00 | 90.00 | -2209.594 eV | 0.19% | Download CIF |
| GAFF+MACE | P212121 (19) | 8.768 | 15.042 | 24.509 | 90.00 | 90.00 | 90.00 | -2214.246 eV | 0.52% | Download CIF |
| GAFF+MACE-OFF | P212121 (19) | 8.784 | 15.001 | 24.497 | 90.00 | 90.00 | 90.00 | -228854.424 kJ/mol | 0.45% | Download CIF |
| GAFF+UMA | P212121 (19) | 8.865 | 15.141 | 24.568 | 90.00 | 90.00 | 90.00 | -2209.468 eV | 0.49% | 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.