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) | 7.938 | 7.348 | 25.847 | 90.00 | 90.05 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 8.861 | 6.971 | 24.332 | 90.00 | 91.77 | 90.00 | -1037.613 eV | 3.93% | Download CIF |
| MACE-OFF | P21/c (14) | 7.866 | 7.328 | 25.718 | 90.00 | 90.68 | 90.00 | -131711.734 kJ/mol | 0.34% | Download CIF |
| UMA Best | P21/c (14) | 7.946 | 7.364 | 25.822 | 90.00 | 90.12 | 90.00 | -1035.675 eV | 0.07% | Download CIF |
| GAFF+MACE | P21/c (14) | 8.881 | 7.029 | 24.068 | 90.00 | 93.54 | 90.00 | -1037.617 eV | 4.17% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 8.088 | 7.314 | 24.911 | 90.00 | 95.29 | 90.00 | -131711.768 kJ/mol | 1.48% | Download CIF |
| GAFF+UMA | P21/c (14) | 8.232 | 7.416 | 24.946 | 90.00 | 94.35 | 90.00 | -1035.565 eV | 1.75% | 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.