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) | 6.719 | 23.613 | 25.296 | 90.00 | 99.63 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 6.729 | 23.254 | 24.709 | 90.00 | 100.45 | 90.00 | -2821.631 eV | 0.74% | Download CIF |
| MACE-OFF | P21/c (14) | 6.630 | 23.565 | 24.706 | 90.00 | 99.15 | 90.00 | -299380.664 kJ/mol | 0.69% | Download CIF |
| UMA Best | P21/c (14) | 6.720 | 23.615 | 25.298 | 90.00 | 99.63 | 90.00 | -2816.450 eV | 0.01% | Download CIF |
| GAFF+MACE | P21/c (14) | 6.766 | 23.129 | 24.657 | 90.00 | 99.74 | 90.00 | -2821.359 eV | 0.89% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 6.690 | 23.346 | 24.580 | 90.00 | 99.82 | 90.00 | -299380.786 kJ/mol | 0.75% | Download CIF |
| GAFF+UMA | P21/c (14) | 6.793 | 23.426 | 25.129 | 90.00 | 100.29 | 90.00 | -2816.221 eV | 0.49% | 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.