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) | 9.909 | 6.084 | 9.487 | 90.00 | 103.64 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 9.492 | 6.116 | 9.930 | 90.00 | 106.73 | 90.00 | -364.054 eV | 1.85% | Download CIF |
| MACE-OFF | P21/c (14) | 9.752 | 5.799 | 9.061 | 90.00 | 105.40 | 90.00 | -57539.009 kJ/mol | 1.96% | Download CIF |
| UMA Best | P21/c (14) | 9.960 | 6.134 | 9.565 | 90.00 | 103.65 | 90.00 | -363.856 eV | 0.36% | Download CIF |
| GAFF+MACE | P21/m (11) | 4.967 | 6.012 | 9.586 | 90.00 | 103.81 | 90.00 | -182.001 eV | 8.70% | Download CIF |
| GAFF+MACE-OFF | P21/m (11) | 4.579 | 5.796 | 9.672 | 90.00 | 102.28 | 90.00 | -28769.442 kJ/mol | 10.21% | Download CIF |
| GAFF+UMA | P21/m (11) | 4.887 | 6.114 | 9.992 | 90.00 | 102.01 | 90.00 | -181.912 eV | 9.57% | 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.