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 | P1 (1) | 6.108 | 10.345 | 12.344 | 93.25 | 100.42 | 92.94 | - | - | Download CIF |
| MACE | P1 (1) | 6.029 | 10.006 | 12.284 | 92.74 | 99.52 | 93.74 | -494.721 eV | 1.05% | Download CIF |
| MACE-OFF | P1 (1) | 6.069 | 10.063 | 12.076 | 92.01 | 100.21 | 93.35 | -56078.072 kJ/mol | 1.09% | Download CIF |
| UMA Best | P1 (1) | 6.114 | 10.354 | 12.356 | 93.16 | 100.39 | 92.92 | -492.693 eV | 0.06% | Download CIF |
| GAFF+MACE | P1 (1) | 5.835 | 10.187 | 12.443 | 94.17 | 97.63 | 91.16 | -494.696 eV | 1.64% | Download CIF |
| GAFF+MACE-OFF | P1 (1) | 5.734 | 10.593 | 12.099 | 89.44 | 76.82 | 89.56 | -56077.928 kJ/mol | 4.60% | Download CIF |
| GAFF+UMA | P1 (1) | 5.788 | 11.007 | 12.117 | 92.29 | 101.61 | 90.79 | -492.559 eV | 2.65% | 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.