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) | 9.926 | 14.918 | 13.706 | 90.00 | 113.67 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 9.908 | 14.853 | 13.559 | 90.00 | 115.02 | 90.00 | -1269.136 eV | 0.41% | Download CIF |
| MACE-OFF | P21/c (14) | 9.792 | 14.581 | 13.384 | 90.00 | 113.34 | 90.00 | -117179.109 kJ/mol | 1.02% | Download CIF |
| UMA Best | P21/c (14) | 9.928 | 14.921 | 13.707 | 90.00 | 113.67 | 90.00 | -1263.973 eV | 0.01% | Download CIF |
| GAFF+MACE | P21/c (14) | 9.874 | 14.807 | 13.619 | 90.00 | 114.78 | 90.00 | -1269.100 eV | 0.42% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 9.725 | 14.550 | 13.388 | 90.00 | 112.67 | 90.00 | -117179.133 kJ/mol | 1.23% | Download CIF |
| GAFF+UMA | P21/c (14) | 9.891 | 14.765 | 13.608 | 90.00 | 112.74 | 90.00 | -1263.933 eV | 0.43% | 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.