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) | 16.276 | 16.040 | 16.122 | 90.00 | 110.50 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 16.031 | 15.879 | 16.084 | 90.00 | 110.17 | 90.00 | -2606.854 eV | 0.49% | Download CIF |
| MACE-OFF | P21/c (14) | 16.173 | 15.654 | 15.851 | 90.00 | 110.02 | 90.00 | -282953.274 kJ/mol | 0.83% | Download CIF |
| UMA Best | P21/c (14) | 16.279 | 16.041 | 16.124 | 90.00 | 110.50 | 90.00 | -2598.405 eV | 0.01% | Download CIF |
| GAFF+MACE | P21/c (14) | 15.618 | 15.474 | 16.437 | 90.00 | 108.81 | 90.00 | -2606.043 eV | 1.74% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 15.858 | 15.179 | 16.245 | 90.00 | 110.44 | 90.00 | -282953.196 kJ/mol | 1.46% | Download CIF |
| GAFF+UMA | P21/c (14) | 16.207 | 15.948 | 16.170 | 90.00 | 111.36 | 90.00 | -2598.150 eV | 0.30% | 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.