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) | 17.259 | 4.992 | 18.893 | 90.00 | 111.71 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 17.079 | 4.769 | 20.009 | 90.00 | 113.68 | 90.00 | -1039.168 eV | 2.08% | Download CIF |
| MACE-OFF | P21/c (14) | 16.701 | 4.928 | 18.109 | 90.00 | 110.38 | 90.00 | -105934.791 kJ/mol | 1.57% | Download CIF |
| UMA Best | P21/c (14) | 17.052 | 4.949 | 18.754 | 90.00 | 111.20 | 90.00 | -1035.648 eV | 0.51% | Download CIF |
| GAFF+MACE | P21/c (14) | 17.155 | 4.815 | 19.427 | 90.00 | 112.27 | 90.00 | -1038.991 eV | 1.21% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 16.574 | 4.924 | 18.243 | 90.00 | 109.97 | 90.00 | -105934.733 kJ/mol | 1.62% | Download CIF |
| GAFF+UMA | P21/c (14) | 16.775 | 4.945 | 18.988 | 90.00 | 110.40 | 90.00 | -1035.600 eV | 0.83% | 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.