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 | Pccn (56) | 10.433 | 32.782 | 7.547 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | Pccn (56) | 10.654 | 32.886 | 7.111 | 90.00 | 90.00 | 90.00 | -1735.463 eV | 1.37% | Download CIF |
| MACE-OFF | Pccn (56) | 10.151 | 31.860 | 7.475 | 90.00 | 90.00 | 90.00 | -182979.385 kJ/mol | 1.08% | Download CIF |
| UMA Best | Pccn (56) | 10.435 | 32.787 | 7.549 | 90.00 | 90.00 | 90.00 | -1730.058 eV | 0.01% | Download CIF |
| GAFF+MACE | Pccn (56) | 10.297 | 32.598 | 7.367 | 90.00 | 90.00 | 90.00 | -1735.028 eV | 0.71% | Download CIF |
| GAFF+MACE-OFF | Pccn (56) | 9.422 | 31.454 | 8.037 | 90.00 | 90.00 | 90.00 | -182979.545 kJ/mol | 3.37% | Download CIF |
| GAFF+UMA | Pccn (56) | 9.731 | 32.267 | 8.076 | 90.00 | 90.00 | 90.00 | -1729.912 eV | 2.55% | 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.