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) | 6.693 | 21.217 | 26.837 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | P212121 (19) | 6.504 | 21.008 | 26.597 | 90.00 | 90.00 | 90.00 | -2568.398 eV | 0.79% | Download CIF |
| MACE-OFF | P212121 (19) | 6.575 | 20.910 | 26.735 | 90.00 | 90.00 | 90.00 | -267315.438 kJ/mol | 0.60% | Download CIF |
| UMA Best | P212121 (19) | 6.695 | 21.177 | 26.904 | 90.00 | 90.00 | 90.00 | -2558.065 eV | 0.08% | Download CIF |
| GAFF+MACE | P212121 (19) | 6.648 | 20.899 | 25.807 | 90.00 | 90.00 | 90.00 | -2568.926 eV | 1.00% | Download CIF |
| GAFF+MACE-OFF | P212121 (19) | 6.537 | 20.705 | 26.111 | 90.00 | 90.00 | 90.00 | -267315.860 kJ/mol | 1.24% | Download CIF |
| GAFF+UMA | P212121 (19) | 6.678 | 21.041 | 26.476 | 90.00 | 90.00 | 90.00 | -2558.044 eV | 0.40% | 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.