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) | 6.254 | 15.983 | 10.437 | 90.00 | 92.81 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 6.185 | 15.795 | 10.103 | 90.00 | 90.79 | 90.00 | -720.075 eV | 1.10% | Download CIF |
| MACE-OFF | P21/c (14) | 6.043 | 15.773 | 10.402 | 90.00 | 90.83 | 90.00 | -82945.972 kJ/mol | 1.02% | Download CIF |
| UMA Best | P21/c (14) | 6.271 | 16.062 | 10.493 | 90.00 | 92.76 | 90.00 | -716.547 eV | 0.22% | Download CIF |
| GAFF+MACE | P21/c (14) | 5.560 | 16.860 | 10.714 | 90.00 | 99.80 | 90.00 | -719.990 eV | 3.85% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 5.767 | 15.939 | 10.789 | 90.00 | 96.88 | 90.00 | -82945.867 kJ/mol | 2.28% | Download CIF |
| GAFF+UMA | P21/c (14) | 6.072 | 16.380 | 10.735 | 90.00 | 97.60 | 90.00 | -716.509 eV | 1.82% | 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.