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) | 6.709 | 8.017 | 20.801 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | P212121 (19) | 6.791 | 7.924 | 19.140 | 90.00 | 90.00 | 90.00 | -736.722 eV | 1.73% | Download CIF |
| MACE-OFF | P212121 (19) | 6.510 | 7.927 | 20.029 | 90.00 | 90.00 | 90.00 | -94764.783 kJ/mol | 1.30% | Download CIF |
| UMA Best | P212121 (19) | 6.709 | 8.018 | 20.809 | 90.00 | 90.00 | 90.00 | -734.378 eV | 0.01% | Download CIF |
| GAFF+MACE | P212121 (19) | 5.793 | 8.042 | 21.143 | 90.00 | 90.00 | 90.00 | -736.514 eV | 2.60% | Download CIF |
| GAFF+MACE-OFF | P212121 (19) | 6.486 | 7.952 | 20.187 | 90.00 | 90.00 | 90.00 | -94764.787 kJ/mol | 1.18% | Download CIF |
| GAFF+UMA | P212121 (19) | 6.479 | 8.084 | 21.015 | 90.00 | 90.00 | 90.00 | -734.167 eV | 0.88% | 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.