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) | 7.075 | 8.113 | 16.956 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | P212121 (19) | 6.456 | 8.729 | 16.370 | 90.00 | 90.00 | 90.00 | -497.592 eV | 3.30% | Download CIF |
| MACE-OFF | P212121 (19) | 6.963 | 8.025 | 16.792 | 90.00 | 90.00 | 90.00 | -82263.066 kJ/mol | 0.60% | Download CIF |
| UMA Best | P212121 (19) | 7.083 | 8.117 | 17.029 | 90.00 | 90.00 | 90.00 | -655.047 eV | 0.10% | Download CIF |
| GAFF+MACE | P212121 (19) | 7.087 | 7.762 | 16.519 | 90.00 | 90.00 | 90.00 | -655.768 eV | 1.18% | Download CIF |
| GAFF+MACE-OFF | P212121 (19) | 6.934 | 8.041 | 16.695 | 90.00 | 90.00 | 90.00 | -82263.035 kJ/mol | 0.74% | Download CIF |
| GAFF+UMA | P212121 (19) | 7.054 | 8.116 | 17.035 | 90.00 | 90.00 | 90.00 | -654.946 eV | 0.13% | 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.