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) | 8.012 | 11.491 | 7.790 | 90.00 | 113.42 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 8.011 | 10.750 | 7.632 | 90.00 | 113.65 | 90.00 | -430.684 eV | 1.43% | Download CIF |
| MACE-OFF | P21/c (14) | 7.846 | 11.256 | 7.482 | 90.00 | 111.30 | 90.00 | -55479.857 kJ/mol | 1.54% | Download CIF |
| UMA Best | P21/c (14) | 8.016 | 11.496 | 7.793 | 90.00 | 113.38 | 90.00 | -428.634 eV | 0.03% | Download CIF |
| GAFF+MACE | P21/c (14) | 8.399 | 10.703 | 7.384 | 90.00 | 114.59 | 90.00 | -430.674 eV | 2.93% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 8.476 | 10.933 | 7.211 | 90.00 | 114.38 | 90.00 | -55479.793 kJ/mol | 3.10% | Download CIF |
| GAFF+UMA | P21/c (14) | 8.341 | 11.150 | 7.596 | 90.00 | 114.23 | 90.00 | -428.627 eV | 1.67% | 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.