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) | 10.389 | 14.740 | 19.007 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | P212121 (19) | 10.325 | 14.751 | 18.876 | 90.00 | 90.00 | 90.00 | -1995.437 eV | 0.23% | Download CIF |
| MACE-OFF | P212121 (19) | 10.130 | 14.592 | 18.682 | 90.00 | 90.00 | 90.00 | -235243.744 kJ/mol | 0.87% | Download CIF |
| UMA Best | P212121 (19) | 10.391 | 14.744 | 19.011 | 90.00 | 90.00 | 90.00 | -1987.076 eV | 0.01% | Download CIF |
| GAFF+MACE | P212121 (19) | 10.162 | 14.916 | 18.764 | 90.00 | 90.00 | 90.00 | -1995.472 eV | 0.78% | Download CIF |
| GAFF+MACE-OFF | P212121 (19) | 10.172 | 14.426 | 18.833 | 90.00 | 90.00 | 90.00 | -235243.702 kJ/mol | 0.85% | Download CIF |
| GAFF+UMA | P212121 (19) | 10.457 | 14.536 | 19.200 | 90.00 | 90.00 | 90.00 | -1986.969 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.