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) | 16.717 | 6.032 | 12.590 | 90.00 | 111.81 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 16.308 | 5.872 | 12.407 | 90.00 | 111.86 | 90.00 | -779.058 eV | 1.10% | Download CIF |
| MACE-OFF | P21/c (14) | 16.168 | 5.595 | 12.204 | 90.00 | 107.50 | 90.00 | -83206.633 kJ/mol | 2.67% | Download CIF |
| UMA Best | P21/c (14) | 16.679 | 5.958 | 12.497 | 90.00 | 111.85 | 90.00 | -774.661 eV | 0.37% | Download CIF |
| GAFF+MACE | P21/c (14) | 16.331 | 5.725 | 12.540 | 90.00 | 112.05 | 90.00 | -779.054 eV | 1.32% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 16.223 | 5.602 | 12.122 | 90.00 | 106.44 | 90.00 | -83206.631 kJ/mol | 2.80% | Download CIF |
| GAFF+UMA | P21/c (14) | 16.531 | 5.844 | 12.318 | 90.00 | 106.76 | 90.00 | -774.542 eV | 1.53% | 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.