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) | 5.866 | 8.148 | 18.393 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 5.662 | 7.874 | 18.075 | 90.00 | 92.99 | 90.00 | -592.864 eV | 1.70% | Download CIF |
| MACE-OFF | P21/c (14) | 5.693 | 7.854 | 18.172 | 90.00 | 90.08 | 90.00 | -59986.508 kJ/mol | 1.30% | Download CIF |
| UMA Best | P21/c (14) | 5.846 | 8.096 | 18.341 | 90.00 | 90.09 | 90.00 | -591.570 eV | 0.22% | Download CIF |
| GAFF+MACE | P21 (4) | 5.413 | 8.203 | 18.275 | 90.00 | 94.90 | 90.00 | -592.815 eV | 1.96% | Download CIF |
| GAFF+MACE-OFF | P21 (4) | 5.430 | 8.312 | 18.300 | 90.00 | 92.41 | 90.00 | -59986.471 kJ/mol | 1.88% | Download CIF |
| GAFF+UMA | P21 (4) | 5.717 | 8.142 | 18.510 | 90.00 | 91.27 | 90.00 | -591.521 eV | 0.66% | 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.