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) | 15.455 | 6.257 | 9.745 | 90.00 | 105.82 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 14.154 | 6.608 | 9.491 | 90.00 | 95.33 | 90.00 | -556.695 eV | 3.75% | Download CIF |
| MACE-OFF | P21/c (14) | 15.203 | 6.072 | 9.478 | 90.00 | 104.76 | 90.00 | -106368.815 kJ/mol | 1.32% | Download CIF |
| UMA Best | P21/c (14) | 15.595 | 6.305 | 9.822 | 90.00 | 105.81 | 90.00 | -552.757 eV | 0.41% | Download CIF |
| GAFF+MACE | P21/c (14) | 14.160 | 6.608 | 9.491 | 90.00 | 95.31 | 90.00 | -556.694 eV | 3.74% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 15.181 | 6.109 | 9.441 | 90.00 | 104.88 | 90.00 | -106368.803 kJ/mol | 1.30% | Download CIF |
| GAFF+UMA | P21/c (14) | 15.624 | 6.437 | 9.741 | 90.00 | 106.01 | 90.00 | -552.683 eV | 0.69% | 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.