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) | 8.111 | 11.894 | 12.397 | 90.00 | 106.40 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 8.366 | 11.749 | 11.889 | 90.00 | 107.16 | 90.00 | -737.919 eV | 1.48% | Download CIF |
| MACE-OFF | P21/c (14) | 8.091 | 11.864 | 12.102 | 90.00 | 106.66 | 90.00 | -103208.901 kJ/mol | 0.50% | Download CIF |
| UMA Best | P21/c (14) | 8.116 | 11.904 | 12.402 | 90.00 | 106.38 | 90.00 | -735.090 eV | 0.03% | Download CIF |
| GAFF+MACE | P21/c (14) | 8.159 | 11.934 | 11.739 | 90.00 | 104.38 | 90.00 | -737.785 eV | 1.23% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 7.991 | 12.139 | 11.949 | 90.00 | 104.63 | 90.00 | -103208.853 kJ/mol | 1.36% | Download CIF |
| GAFF+UMA | P21/c (14) | 7.788 | 12.272 | 12.791 | 90.00 | 104.00 | 90.00 | -734.881 eV | 1.95% | 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.