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) | 12.358 | 7.843 | 13.673 | 90.00 | 111.72 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 13.308 | 8.126 | 13.280 | 90.00 | 119.01 | 90.00 | -850.511 eV | 3.04% | Download CIF |
| MACE-OFF | P21/c (14) | 11.902 | 7.382 | 13.996 | 90.00 | 111.20 | 90.00 | -93234.233 kJ/mol | 2.04% | Download CIF |
| UMA Best | P21/c (14) | 12.280 | 7.796 | 13.542 | 90.00 | 111.93 | 90.00 | -844.861 eV | 0.38% | Download CIF |
| GAFF+MACE | P21/c (14) | 13.079 | 8.161 | 13.189 | 90.00 | 117.72 | 90.00 | -850.558 eV | 2.80% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 11.763 | 7.795 | 13.208 | 90.00 | 109.15 | 90.00 | -93234.102 kJ/mol | 1.71% | Download CIF |
| GAFF+UMA | P21/c (14) | 12.253 | 7.990 | 13.100 | 90.00 | 110.66 | 90.00 | -844.855 eV | 1.25% | 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.