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) | 5.050 | 5.810 | 26.340 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | P212121 (19) | 4.718 | 5.086 | 31.189 | 90.00 | 90.00 | 90.00 | -366.367 eV | 6.24% | Download CIF |
| MACE-OFF | P212121 (19) | 4.794 | 4.900 | 26.764 | 90.00 | 90.00 | 90.00 | -75932.214 kJ/mol | 3.73% | Download CIF |
| UMA Best | P212121 (19) | 5.052 | 5.807 | 26.352 | 90.00 | 90.00 | 90.00 | -478.871 eV | 0.02% | Download CIF |
| GAFF+MACE | P212121 (19) | 5.303 | 5.367 | 26.372 | 90.00 | 90.00 | 90.00 | -479.669 eV | 2.13% | Download CIF |
| GAFF+MACE-OFF | P212121 (19) | 4.922 | 5.599 | 26.134 | 90.00 | 90.00 | 90.00 | -76297.090 kJ/mol | 1.16% | Download CIF |
| GAFF+UMA | P212121 (19) | 4.985 | 5.770 | 26.082 | 90.00 | 90.00 | 90.00 | -478.795 eV | 0.49% | 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.