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 | P-1 (2) | 12.307 | 13.287 | 13.850 | 90.91 | 100.75 | 109.94 | - | - | Download CIF |
| MACE | P-1 (2) | 12.168 | 13.138 | 13.689 | 90.88 | 100.28 | 110.37 | -1357.731 eV | 0.66% | Download CIF |
| MACE-OFF | P-1 (2) | 12.231 | 13.089 | 13.660 | 91.12 | 101.09 | 109.67 | -143463.206 kJ/mol | 0.65% | Download CIF |
| UMA Best | P-1 (2) | 12.312 | 13.290 | 13.854 | 90.91 | 100.76 | 109.93 | -1355.734 eV | 0.02% | Download CIF |
| GAFF+MACE | P-1 (2) | 11.714 | 12.888 | 14.309 | 90.36 | 102.65 | 112.74 | -1357.964 eV | 2.34% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 11.953 | 12.997 | 13.960 | 91.81 | 101.71 | 109.40 | -143463.212 kJ/mol | 1.20% | Download CIF |
| GAFF+UMA | P-1 (2) | 11.849 | 13.098 | 14.648 | 92.05 | 103.02 | 111.98 | -1355.339 eV | 2.32% | 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.