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) | 7.694 | 13.440 | 16.760 | 91.64 | 97.10 | 97.74 | - | - | Download CIF |
| MACE | P-1 (2) | 7.943 | 13.155 | 16.471 | 92.51 | 96.80 | 97.30 | -1127.093 eV | 1.33% | Download CIF |
| MACE-OFF | P-1 (2) | 7.588 | 13.422 | 16.621 | 91.67 | 97.82 | 97.25 | -140414.450 kJ/mol | 0.51% | Download CIF |
| UMA Best | P-1 (2) | 7.696 | 13.447 | 16.768 | 91.64 | 97.11 | 97.74 | -1123.554 eV | 0.02% | Download CIF |
| GAFF+MACE | P-1 (2) | 7.953 | 13.195 | 16.395 | 92.34 | 97.20 | 97.09 | -1127.091 eV | 1.36% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 7.586 | 13.428 | 16.248 | 91.58 | 99.63 | 97.22 | -140414.584 kJ/mol | 1.05% | Download CIF |
| GAFF+UMA | P-1 (2) | 7.702 | 13.551 | 16.636 | 90.77 | 98.44 | 98.33 | -1123.551 eV | 0.54% | 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.