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) | 7.047 | 13.502 | 17.728 | 90.00 | 112.20 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 7.364 | 13.314 | 17.484 | 90.00 | 113.71 | 90.00 | -1137.748 eV | 1.35% | Download CIF |
| MACE-OFF | P21/c (14) | 7.010 | 13.307 | 17.587 | 90.00 | 112.29 | 90.00 | -135992.014 kJ/mol | 0.47% | Download CIF |
| UMA Best | P21/c (14) | 7.071 | 13.530 | 17.769 | 90.00 | 112.22 | 90.00 | -1133.134 eV | 0.13% | Download CIF |
| GAFF+MACE | P21/c (14) | 7.365 | 13.339 | 17.411 | 90.00 | 113.13 | 90.00 | -1137.765 eV | 1.34% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 6.970 | 13.188 | 17.518 | 90.00 | 110.29 | 90.00 | -135991.990 kJ/mol | 0.94% | Download CIF |
| GAFF+UMA | P21/c (14) | 7.060 | 13.410 | 17.825 | 90.00 | 108.38 | 90.00 | -1132.836 eV | 0.59% | 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.