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 | P-1 (2) | 6.789 | 15.142 | 17.918 | 80.91 | 79.69 | 81.30 | - | - | Download CIF |
| MACE | P-1 (2) | 6.596 | 15.173 | 17.593 | 84.75 | 79.70 | 79.27 | -1195.418 eV | 1.36% | Download CIF |
| MACE-OFF | P-1 (2) | 6.700 | 14.768 | 17.551 | 81.20 | 79.51 | 82.07 | -126878.049 kJ/mol | 1.09% | Download CIF |
| UMA Best | P-1 (2) | 6.791 | 15.148 | 17.924 | 80.91 | 79.68 | 81.30 | -1192.663 eV | 0.02% | Download CIF |
| GAFF+MACE | P-1 (2) | 6.611 | 15.255 | 17.524 | 91.91 | 100.24 | 101.86 | -1195.476 eV | 5.75% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 6.670 | 14.776 | 17.734 | 97.89 | 100.33 | 97.26 | -126877.977 kJ/mol | 5.83% | Download CIF |
| GAFF+UMA | P-1 (2) | 6.765 | 15.017 | 18.112 | 97.98 | 100.11 | 97.91 | -1192.585 eV | 5.39% | 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.