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 | C2/c (15) | 13.370 | 6.832 | 17.054 | 90.00 | 100.79 | 90.00 | - | - | Download CIF |
| MACE | C2/c (15) | 12.855 | 6.950 | 16.671 | 90.00 | 97.65 | 90.00 | -1063.887 eV | 1.60% | Download CIF |
| MACE-OFF | C2/c (15) | 13.111 | 6.809 | 16.975 | 90.00 | 102.48 | 90.00 | -128487.358 kJ/mol | 0.61% | Download CIF |
| UMA Best | C2/c (15) | 13.422 | 6.848 | 17.048 | 90.00 | 100.59 | 90.00 | -1059.001 eV | 0.13% | Download CIF |
| GAFF+MACE | P-1 (2) | 6.926 | 7.310 | 16.699 | 96.37 | 90.00 | 118.28 | -531.944 eV | 13.75% | Download CIF |
| GAFF+MACE-OFF | C2/c (15) | 13.742 | 6.307 | 17.154 | 90.00 | 100.49 | 90.00 | -64243.715 kJ/mol | 1.87% | Download CIF |
| GAFF+UMA | C2/c (15) | 13.688 | 6.595 | 17.320 | 90.00 | 98.59 | 90.00 | -529.478 eV | 1.44% | 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.