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) | 6.702 | 11.869 | 14.544 | 90.00 | 114.49 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 6.540 | 11.758 | 14.469 | 90.00 | 114.32 | 90.00 | -691.834 eV | 0.66% | Download CIF |
| MACE-OFF | P21/c (14) | 6.391 | 11.662 | 13.861 | 90.00 | 115.32 | 90.00 | -68415.719 kJ/mol | 1.92% | Download CIF |
| UMA Best | P21/c (14) | 6.704 | 11.879 | 14.545 | 90.00 | 114.48 | 90.00 | -689.954 eV | 0.02% | Download CIF |
| GAFF+MACE | P21/c (14) | 6.322 | 12.099 | 14.370 | 90.00 | 113.19 | 90.00 | -691.487 eV | 1.59% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 6.188 | 11.983 | 13.683 | 90.00 | 113.16 | 90.00 | -68415.649 kJ/mol | 2.55% | Download CIF |
| GAFF+UMA | P21/c (14) | 6.320 | 12.143 | 14.178 | 90.00 | 112.48 | 90.00 | -689.931 eV | 1.94% | 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.