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 | P21/c (14) | 6.036 | 12.392 | 14.015 | 90.00 | 108.88 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 5.942 | 12.272 | 13.978 | 90.00 | 109.82 | 90.00 | -679.021 eV | 0.55% | Download CIF |
| MACE-OFF | P21/c (14) | 5.908 | 12.130 | 13.530 | 90.00 | 107.42 | 90.00 | -80937.035 kJ/mol | 1.42% | Download CIF |
| UMA Best | P21/c (14) | 6.026 | 12.403 | 14.008 | 90.00 | 108.91 | 90.00 | -675.564 eV | 0.05% | Download CIF |
| GAFF+MACE | P21/c (14) | 5.945 | 12.208 | 13.933 | 90.00 | 109.68 | 90.00 | -679.014 eV | 0.67% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 5.569 | 12.112 | 14.084 | 90.00 | 103.86 | 90.00 | -80937.084 kJ/mol | 2.21% | Download CIF |
| GAFF+UMA | P21/c (14) | 5.948 | 12.332 | 13.551 | 90.00 | 106.72 | 90.00 | -675.563 eV | 1.08% | 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.