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) | 9.931 | 10.391 | 11.501 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | P212121 (19) | 9.856 | 10.321 | 11.473 | 90.00 | 90.00 | 90.00 | -786.962 eV | 0.28% | Download CIF |
| MACE-OFF | P212121 (19) | 9.719 | 10.070 | 11.099 | 90.00 | 90.00 | 90.00 | -87229.220 kJ/mol | 1.45% | Download CIF |
| UMA Best | P212121 (19) | 9.933 | 10.392 | 11.505 | 90.00 | 90.00 | 90.00 | -784.529 eV | 0.01% | Download CIF |
| GAFF+MACE | P212121 (19) | 9.961 | 10.199 | 11.299 | 90.00 | 90.00 | 90.00 | -786.801 eV | 0.65% | Download CIF |
| GAFF+MACE-OFF | P212121 (19) | 9.747 | 10.029 | 11.084 | 90.00 | 90.00 | 90.00 | -87229.229 kJ/mol | 1.49% | Download CIF |
| GAFF+UMA | P212121 (19) | 9.937 | 10.151 | 11.364 | 90.00 | 90.00 | 90.00 | -784.486 eV | 0.59% | 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.