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 | P21/c (14) | 13.238 | 11.797 | 10.963 | 90.00 | 100.80 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 12.045 | 11.547 | 11.921 | 90.00 | 107.55 | 90.00 | -1066.345 eV | 3.94% | Download CIF |
| MACE-OFF | P21/c (14) | 12.994 | 11.642 | 11.013 | 90.00 | 100.86 | 90.00 | -182198.484 kJ/mol | 0.61% | Download CIF |
| UMA Best | P21/c (14) | 13.265 | 11.810 | 10.994 | 90.00 | 100.80 | 90.00 | -1061.325 eV | 0.10% | Download CIF |
| GAFF+MACE | P21/c (14) | 12.071 | 11.543 | 11.908 | 90.00 | 107.59 | 90.00 | -1066.346 eV | 3.89% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 12.993 | 11.433 | 10.988 | 90.00 | 100.84 | 90.00 | -182198.532 kJ/mol | 0.86% | Download CIF |
| GAFF+UMA | P21/c (14) | 13.493 | 11.902 | 10.706 | 90.00 | 99.60 | 90.00 | -1061.192 eV | 0.97% | 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.