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) | 6.462 | 9.145 | 20.297 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | P212121 (19) | 6.492 | 9.086 | 20.188 | 90.00 | 90.00 | 90.00 | -854.933 eV | 0.28% | Download CIF |
| MACE-OFF | P212121 (19) | 6.392 | 9.000 | 19.984 | 90.00 | 90.00 | 90.00 | -109512.393 kJ/mol | 0.70% | Download CIF |
| UMA Best | P212121 (19) | 6.479 | 9.153 | 20.290 | 90.00 | 90.00 | 90.00 | -854.011 eV | 0.06% | Download CIF |
| GAFF+MACE | P212121 (19) | 6.677 | 8.993 | 19.988 | 90.00 | 90.00 | 90.00 | -854.969 eV | 1.08% | Download CIF |
| GAFF+MACE-OFF | P212121 (19) | 6.412 | 8.950 | 19.997 | 90.00 | 90.00 | 90.00 | -109512.395 kJ/mol | 0.73% | Download CIF |
| GAFF+UMA | P212121 (19) | 6.595 | 9.067 | 20.263 | 90.00 | 90.00 | 90.00 | -853.974 eV | 0.51% | 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.