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) | 13.181 | 7.719 | 12.469 | 90.00 | 115.46 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 12.764 | 7.153 | 12.064 | 90.00 | 112.12 | 90.00 | -805.411 eV | 2.60% | Download CIF |
| MACE-OFF | P21/c (14) | 12.944 | 7.426 | 12.040 | 90.00 | 113.72 | 90.00 | -82774.119 kJ/mol | 1.67% | Download CIF |
| UMA Best | P21/c (14) | 13.183 | 7.595 | 12.459 | 90.00 | 115.26 | 90.00 | -799.766 eV | 0.30% | Download CIF |
| GAFF+MACE | P21/c (14) | 12.743 | 7.293 | 11.978 | 90.00 | 111.63 | 90.00 | -805.365 eV | 2.48% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 12.960 | 7.537 | 12.053 | 90.00 | 112.68 | 90.00 | -82774.044 kJ/mol | 1.49% | Download CIF |
| GAFF+UMA | P21/c (14) | 13.093 | 7.632 | 12.341 | 90.00 | 113.36 | 90.00 | -799.678 eV | 0.66% | 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.