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 (4) | 11.423 | 6.727 | 13.889 | 90.00 | 105.73 | 90.00 | - | - | Download CIF |
| MACE | P21 (4) | 11.225 | 6.539 | 13.623 | 90.00 | 108.53 | 90.00 | -690.524 eV | 1.33% | Download CIF |
| MACE-OFF | P21 (4) | 11.130 | 6.667 | 13.825 | 90.00 | 105.54 | 90.00 | -80155.562 kJ/mol | 0.67% | Download CIF |
| UMA Best | P21 (4) | 11.424 | 6.731 | 13.898 | 90.00 | 105.72 | 90.00 | -687.721 eV | 0.02% | Download CIF |
| GAFF+MACE | P21 (4) | 11.285 | 6.523 | 13.838 | 90.00 | 110.39 | 90.00 | -690.491 eV | 1.20% | Download CIF |
| GAFF+MACE-OFF | P21 (4) | 11.512 | 6.618 | 13.965 | 90.00 | 112.03 | 90.00 | -80155.515 kJ/mol | 1.07% | Download CIF |
| GAFF+UMA | P21 (4) | 11.760 | 6.694 | 14.028 | 90.00 | 111.85 | 90.00 | -687.598 eV | 1.31% | 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.