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 | Pnma (62) | 16.154 | 13.910 | 5.960 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | Pnma (62) | 16.862 | 13.571 | 5.966 | 90.00 | 90.00 | 90.00 | -865.312 eV | 1.15% | Download CIF |
| MACE-OFF Best | Pnma (62) | 15.886 | 13.701 | 5.971 | 90.00 | 90.00 | 90.00 | -176718.416 kJ/mol | 0.56% | Download CIF |
| UMA | Pnma (62) | 16.331 | 14.218 | 6.097 | 90.00 | 90.00 | 90.00 | -865.349 eV | 0.94% | Download CIF |
| GAFF+MACE | P21/c (14) | 5.948 | 16.926 | 14.837 | 90.00 | 113.18 | 90.00 | -865.497 eV | 41.12% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 6.091 | 15.727 | 14.833 | 90.00 | 112.05 | 90.00 | -176718.839 kJ/mol | 39.41% | Download CIF |
| GAFF+UMA | P21/c (14) | 6.135 | 16.276 | 15.538 | 90.00 | 113.17 | 90.00 | -865.509 eV | 42.10% | 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.