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) | 9.872 | 10.254 | 14.665 | 90.00 | 110.67 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 9.432 | 9.909 | 13.860 | 90.00 | 107.89 | 90.00 | -943.759 eV | 2.48% | Download CIF |
| MACE-OFF | P21/c (14) | 9.531 | 9.985 | 14.244 | 90.00 | 109.96 | 90.00 | -91905.371 kJ/mol | 1.56% | Download CIF |
| UMA Best | P21/c (14) | 9.872 | 10.257 | 14.669 | 90.00 | 110.68 | 90.00 | -940.961 eV | 0.01% | Download CIF |
| GAFF+MACE | P21/c (14) | 9.754 | 10.992 | 13.450 | 90.00 | 121.57 | 90.00 | -942.678 eV | 3.79% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 9.773 | 10.918 | 13.530 | 90.00 | 121.34 | 90.00 | -91904.764 kJ/mol | 3.52% | Download CIF |
| GAFF+UMA | P21/c (14) | 10.131 | 11.098 | 13.895 | 90.00 | 121.08 | 90.00 | -940.460 eV | 3.65% | 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.