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) | 12.676 | 5.341 | 19.817 | 90.00 | 110.19 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 13.039 | 5.356 | 19.734 | 90.00 | 113.37 | 90.00 | -822.349 eV | 0.89% | Download CIF |
| MACE-OFF | P21/c (14) | 12.477 | 5.295 | 19.327 | 90.00 | 108.62 | 90.00 | -112968.618 kJ/mol | 0.96% | Download CIF |
| UMA Best | P21/c (14) | 12.702 | 5.365 | 19.856 | 90.00 | 110.46 | 90.00 | -818.597 eV | 0.17% | Download CIF |
| GAFF+MACE | P21/c (14) | 12.808 | 5.407 | 20.579 | 90.00 | 116.38 | 90.00 | -822.331 eV | 1.59% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 11.169 | 5.726 | 20.025 | 90.00 | 110.18 | 90.00 | -112968.483 kJ/mol | 3.36% | Download CIF |
| GAFF+UMA | P21/c (14) | 11.863 | 5.838 | 20.394 | 90.00 | 112.92 | 90.00 | -818.491 eV | 3.36% | 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.