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 | Fdd2 (43) | 11.701 | 37.894 | 12.003 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | Fdd2 (43) | 11.816 | 36.675 | 11.601 | 90.00 | 90.00 | 90.00 | -3544.440 eV | 1.26% | Download CIF |
| MACE-OFF | Fdd2 (43) | 11.759 | 35.382 | 11.859 | 90.00 | 90.00 | 90.00 | -414893.051 kJ/mol | 1.39% | Download CIF |
| UMA Best | Fdd2 (43) | 11.715 | 37.859 | 11.828 | 90.00 | 90.00 | 90.00 | -3530.699 eV | 0.28% | Download CIF |
| GAFF+MACE | Fdd2 (43) | 11.791 | 36.064 | 11.590 | 90.00 | 90.00 | 90.00 | -3544.729 eV | 1.51% | Download CIF |
| GAFF+MACE-OFF | Fdd2 (43) | 11.541 | 36.061 | 11.726 | 90.00 | 90.00 | 90.00 | -414893.067 kJ/mol | 1.42% | Download CIF |
| GAFF+UMA | Fdd2 (43) | 11.673 | 37.906 | 11.575 | 90.00 | 90.00 | 90.00 | -3530.334 eV | 0.64% | 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.