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) | 34.338 | 6.780 | 20.611 | 90.00 | 107.82 | 90.00 | - | - | Download CIF |
| MACE | C2/c (15) | 33.853 | 6.530 | 20.233 | 90.00 | 106.90 | 90.00 | -3115.374 eV | 1.24% | Download CIF |
| MACE-OFF | C2/c (15) | 33.757 | 6.688 | 20.174 | 90.00 | 107.66 | 90.00 | -328741.900 kJ/mol | 0.88% | Download CIF |
| UMA Best | C2/c (15) | 34.164 | 6.734 | 20.536 | 90.00 | 107.73 | 90.00 | -3101.142 eV | 0.27% | Download CIF |
| GAFF+MACE | C2/c (15) | 33.702 | 6.537 | 20.226 | 90.00 | 106.74 | 90.00 | -3115.367 eV | 1.32% | Download CIF |
| GAFF+MACE-OFF | C2/c (15) | 33.291 | 6.720 | 19.915 | 90.00 | 106.22 | 90.00 | -328741.973 kJ/mol | 1.37% | Download CIF |
| GAFF+UMA | C2/c (15) | 33.685 | 6.766 | 20.388 | 90.00 | 106.17 | 90.00 | -3101.009 eV | 0.69% | 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.