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) | 8.133 | 9.802 | 13.627 | 93.82 | 100.25 | 112.85 | - | - | Download CIF |
| MACE | P-1 (2) | 8.078 | 9.728 | 13.563 | 93.75 | 100.45 | 112.74 | -665.839 eV | 0.35% | Download CIF |
| MACE-OFF | P-1 (2) | 8.005 | 9.585 | 13.471 | 95.10 | 99.23 | 113.08 | -71668.226 kJ/mol | 1.06% | Download CIF |
| UMA Best | P-1 (2) | 8.101 | 9.759 | 13.588 | 93.96 | 100.09 | 112.91 | -664.183 eV | 0.22% | Download CIF |
| GAFF+MACE | P-1 (2) | 8.957 | 9.496 | 12.575 | 93.47 | 98.77 | 112.05 | -665.541 eV | 3.74% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 8.835 | 9.305 | 12.366 | 95.48 | 97.79 | 111.14 | -71668.029 kJ/mol | 4.36% | Download CIF |
| GAFF+UMA | P-1 (2) | 8.868 | 9.474 | 12.702 | 94.40 | 98.62 | 111.27 | -663.942 eV | 3.54% | 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.