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) | 7.430 | 7.827 | 10.237 | 76.91 | 77.88 | 66.53 | - | - | Download CIF |
| MACE | P-1 (2) | 7.226 | 7.518 | 9.992 | 77.41 | 78.10 | 66.28 | -342.622 eV | 1.60% | Download CIF |
| MACE-OFF | P-1 (2) | 7.259 | 7.537 | 9.961 | 75.60 | 77.44 | 64.81 | -47464.993 kJ/mol | 1.77% | Download CIF |
| UMA Best | P-1 (2) | 7.243 | 7.583 | 9.985 | 76.91 | 77.93 | 66.03 | -340.982 eV | 1.40% | Download CIF |
| GAFF+MACE | P-1 (2) | 6.660 | 7.223 | 10.860 | 92.37 | 106.37 | 109.59 | -342.505 eV | 12.09% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 6.212 | 6.927 | 11.191 | 91.96 | 96.42 | 110.66 | -47464.439 kJ/mol | 13.40% | Download CIF |
| GAFF+UMA | P-1 (2) | 6.715 | 7.250 | 10.434 | 92.33 | 95.68 | 106.32 | -340.371 eV | 9.91% | 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.