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 (4) | 8.487 | 6.565 | 11.133 | 90.00 | 108.88 | 90.00 | - | - | Download CIF |
| MACE | P21 (4) | 8.162 | 6.367 | 10.869 | 90.00 | 108.92 | 90.00 | -385.021 eV | 1.54% | Download CIF |
| MACE-OFF | P21 (4) | 8.276 | 6.419 | 10.945 | 90.00 | 110.91 | 90.00 | -40664.783 kJ/mol | 1.26% | Download CIF |
| UMA Best | P21 (4) | 8.487 | 6.567 | 11.142 | 90.00 | 108.90 | 90.00 | -382.780 eV | 0.02% | Download CIF |
| GAFF+MACE | P21 (4) | 8.060 | 6.405 | 10.924 | 90.00 | 108.39 | 90.00 | -385.000 eV | 1.60% | Download CIF |
| GAFF+MACE-OFF | P21 (4) | 7.929 | 6.491 | 10.933 | 90.00 | 108.15 | 90.00 | -40664.738 kJ/mol | 1.65% | Download CIF |
| GAFF+UMA | P21 (4) | 8.100 | 6.696 | 11.053 | 90.00 | 107.69 | 90.00 | -382.752 eV | 1.32% | 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.