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) | 7.143 | 14.071 | 17.065 | 90.00 | 100.35 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 7.043 | 13.898 | 16.446 | 90.00 | 101.72 | 90.00 | -1095.452 eV | 1.17% | Download CIF |
| MACE-OFF Best | P21/c (14) | 7.126 | 13.947 | 17.009 | 90.00 | 101.27 | 90.00 | -148944.511 kJ/mol | 0.33% | Download CIF |
| UMA | P21/c (14) | 7.070 | 14.012 | 16.967 | 90.00 | 100.92 | 90.00 | -1092.169 eV | 0.39% | Download CIF |
| GAFF+MACE | P21/c (14) | 7.020 | 14.107 | 16.214 | 90.00 | 101.16 | 90.00 | -1095.452 eV | 1.24% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 7.134 | 14.441 | 15.811 | 90.00 | 98.66 | 90.00 | -148944.369 kJ/mol | 1.84% | Download CIF |
| GAFF+UMA | P21/c (14) | 7.064 | 14.631 | 15.936 | 90.00 | 98.51 | 90.00 | -1091.937 eV | 2.12% | 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.