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) | 14.535 | 10.009 | 12.193 | 90.00 | 113.95 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 14.057 | 10.335 | 12.094 | 90.00 | 115.41 | 90.00 | -1053.775 eV | 1.36% | Download CIF |
| MACE-OFF | P21/c (14) | 14.062 | 9.759 | 11.918 | 90.00 | 112.44 | 90.00 | -138448.311 kJ/mol | 1.47% | Download CIF |
| UMA Best | P21/c (14) | 14.540 | 10.011 | 12.196 | 90.00 | 113.94 | 90.00 | -1047.032 eV | 0.02% | Download CIF |
| GAFF+MACE | P21/c (14) | 14.148 | 10.143 | 11.930 | 90.00 | 112.53 | 90.00 | -1053.670 eV | 1.16% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 13.984 | 9.663 | 12.038 | 90.00 | 112.11 | 90.00 | -138448.377 kJ/mol | 1.59% | Download CIF |
| GAFF+UMA | P21/c (14) | 14.890 | 9.741 | 12.127 | 90.00 | 112.99 | 90.00 | -1046.720 eV | 1.03% | 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.