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) | 11.048 | 9.920 | 13.155 | 90.00 | 121.99 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 10.728 | 10.249 | 12.834 | 90.00 | 122.82 | 90.00 | -850.803 eV | 1.52% | Download CIF |
| MACE-OFF | P21/c (14) | 10.725 | 9.678 | 13.099 | 90.00 | 123.25 | 90.00 | -101300.913 kJ/mol | 1.08% | Download CIF |
| UMA Best | P21/c (14) | 11.068 | 9.919 | 13.051 | 90.00 | 122.67 | 90.00 | -846.025 eV | 0.23% | Download CIF |
| GAFF+MACE | P21/c (14) | 10.696 | 10.260 | 12.849 | 90.00 | 122.83 | 90.00 | -850.805 eV | 1.57% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 10.739 | 9.644 | 13.091 | 90.00 | 123.07 | 90.00 | -101300.913 kJ/mol | 1.11% | Download CIF |
| GAFF+UMA | P21/c (14) | 11.078 | 9.835 | 13.097 | 90.00 | 122.78 | 90.00 | -846.002 eV | 0.34% | 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.