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) | 19.372 | 11.664 | 16.705 | 90.00 | 113.84 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 19.065 | 11.111 | 16.287 | 90.00 | 113.07 | 90.00 | -2166.164 eV | 1.54% | Download CIF |
| MACE-OFF | P21/c (14) | 19.223 | 11.407 | 16.633 | 90.00 | 114.06 | 90.00 | -253490.175 kJ/mol | 0.59% | Download CIF |
| UMA Best | P21/c (14) | 19.373 | 11.664 | 16.707 | 90.00 | 113.84 | 90.00 | -2161.437 eV | 0.00% | Download CIF |
| GAFF+MACE | P21/c (14) | 19.339 | 10.877 | 16.286 | 90.00 | 112.75 | 90.00 | -2166.152 eV | 1.67% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 19.235 | 11.076 | 16.845 | 90.00 | 114.29 | 90.00 | -253489.765 kJ/mol | 1.14% | Download CIF |
| GAFF+UMA | P21/c (14) | 19.463 | 11.250 | 16.886 | 90.00 | 113.88 | 90.00 | -2160.897 eV | 0.85% | 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.