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) | 16.043 | 5.913 | 13.807 | 90.00 | 114.97 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 15.597 | 5.773 | 13.232 | 90.00 | 114.77 | 90.00 | -785.549 eV | 1.57% | Download CIF |
| MACE-OFF | P21/c (14) | 15.742 | 5.741 | 13.564 | 90.00 | 114.89 | 90.00 | -95293.119 kJ/mol | 1.10% | Download CIF |
| UMA Best | P21/c (14) | 16.044 | 5.914 | 13.811 | 90.00 | 114.97 | 90.00 | -782.229 eV | 0.01% | Download CIF |
| GAFF+MACE | P21/c (14) | 15.367 | 5.916 | 13.143 | 90.00 | 114.72 | 90.00 | -785.546 eV | 1.54% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 15.687 | 5.760 | 13.571 | 90.00 | 115.47 | 90.00 | -95293.117 kJ/mol | 1.13% | Download CIF |
| GAFF+UMA | P21/c (14) | 15.799 | 5.984 | 13.739 | 90.00 | 115.37 | 90.00 | -782.232 eV | 0.57% | 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.