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) | 9.403 | 32.143 | 9.140 | 90.00 | 110.90 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 9.568 | 31.124 | 9.142 | 90.00 | 111.09 | 90.00 | -1782.245 eV | 0.84% | Download CIF |
| MACE-OFF | P21/c (14) | 9.314 | 31.737 | 9.110 | 90.00 | 111.19 | 90.00 | -221825.792 kJ/mol | 0.45% | Download CIF |
| UMA Best | P21/c (14) | 9.418 | 32.193 | 9.158 | 90.00 | 110.88 | 90.00 | -1775.270 eV | 0.09% | Download CIF |
| GAFF+MACE | P21/c (14) | 9.570 | 31.762 | 9.001 | 90.00 | 113.59 | 90.00 | -1782.820 eV | 1.00% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 9.278 | 31.732 | 9.143 | 90.00 | 112.05 | 90.00 | -221825.794 kJ/mol | 0.54% | Download CIF |
| GAFF+UMA | P21/c (14) | 9.387 | 32.313 | 9.232 | 90.00 | 111.61 | 90.00 | -1775.289 eV | 0.35% | 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.