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) | 6.908 | 37.701 | 7.527 | 90.00 | 120.37 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 6.728 | 37.066 | 7.631 | 90.00 | 123.53 | 90.00 | -1163.124 eV | 1.23% | Download CIF |
| MACE-OFF | P21/c (14) | 6.800 | 37.335 | 7.435 | 90.00 | 120.81 | 90.00 | -123146.180 kJ/mol | 0.67% | Download CIF |
| UMA Best | P21/c (14) | 6.910 | 37.709 | 7.529 | 90.00 | 120.38 | 90.00 | -1155.999 eV | 0.01% | Download CIF |
| GAFF+MACE | P21/c (14) | 6.733 | 36.763 | 7.672 | 90.00 | 123.82 | 90.00 | -1163.110 eV | 1.47% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 6.861 | 36.839 | 7.424 | 90.00 | 122.27 | 90.00 | -123146.355 kJ/mol | 0.90% | Download CIF |
| GAFF+UMA | P21/c (14) | 6.988 | 37.159 | 7.535 | 90.00 | 121.83 | 90.00 | -1155.997 eV | 0.58% | 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.