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) | 9.994 | 21.317 | 13.686 | 90.00 | 108.85 | 90.00 | - | - | Download CIF |
| MACE | P21 (4) | 9.792 | 20.810 | 13.497 | 90.00 | 108.23 | 90.00 | -1782.448 eV | 1.02% | Download CIF |
| MACE-OFF | P21 (4) | 9.859 | 20.344 | 13.525 | 90.00 | 108.29 | 90.00 | -207004.425 kJ/mol | 1.24% | Download CIF |
| UMA Best | P21 (4) | 9.878 | 21.227 | 13.647 | 90.00 | 108.41 | 90.00 | -1777.661 eV | 0.35% | Download CIF |
| GAFF+MACE | P21 (4) | 9.825 | 20.804 | 13.483 | 90.00 | 108.31 | 90.00 | -1782.314 eV | 0.98% | Download CIF |
| GAFF+MACE-OFF | P21 (4) | 9.832 | 20.599 | 13.568 | 90.00 | 108.12 | 90.00 | -207004.301 kJ/mol | 1.04% | Download CIF |
| GAFF+UMA | P21 (4) | 9.903 | 21.048 | 13.607 | 90.00 | 108.54 | 90.00 | -1777.577 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.