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 | P212121 (19) | 5.375 | 9.309 | 25.382 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | P212121 (19) | 4.626 | 9.784 | 27.340 | 90.00 | 90.00 | 90.00 | -831.191 eV | 4.46% | Download CIF |
| MACE-OFF | P212121 (19) | 5.173 | 8.977 | 24.836 | 90.00 | 90.00 | 90.00 | -101319.939 kJ/mol | 1.58% | Download CIF |
| UMA Best | P212121 (19) | 5.294 | 9.295 | 25.617 | 90.00 | 90.00 | 90.00 | -826.891 eV | 0.43% | Download CIF |
| GAFF+MACE | P212121 (19) | 5.448 | 9.619 | 24.580 | 90.00 | 90.00 | 90.00 | -829.749 eV | 1.31% | Download CIF |
| GAFF+MACE-OFF | P212121 (19) | 5.220 | 9.309 | 24.121 | 90.00 | 90.00 | 90.00 | -101319.694 kJ/mol | 1.31% | Download CIF |
| GAFF+UMA | P212121 (19) | 5.358 | 9.498 | 24.748 | 90.00 | 90.00 | 90.00 | -826.728 eV | 0.81% | 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.