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) | 5.952 | 11.273 | 16.429 | 91.08 | 93.58 | 99.35 | - | - | Download CIF |
| MACE | P-1 (2) | 5.809 | 11.195 | 16.351 | 89.57 | 85.13 | 79.59 | -745.939 eV | 3.35% | Download CIF |
| MACE-OFF | P-1 (2) | 5.739 | 11.097 | 16.163 | 90.69 | 94.40 | 99.23 | -69974.986 kJ/mol | 1.25% | Download CIF |
| UMA Best | P-1 (2) | 5.955 | 11.279 | 16.435 | 91.08 | 93.57 | 99.34 | -744.506 eV | 0.03% | Download CIF |
| GAFF+MACE | P-1 (2) | 5.682 | 11.604 | 16.143 | 89.29 | 85.15 | 77.49 | -745.724 eV | 4.51% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 5.721 | 11.440 | 16.100 | 91.87 | 93.89 | 101.77 | -69974.923 kJ/mol | 1.55% | Download CIF |
| GAFF+UMA | P-1 (2) | 5.860 | 11.514 | 16.386 | 91.67 | 93.52 | 101.79 | -744.456 eV | 0.94% | 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.