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) | 9.843 | 11.744 | 12.300 | 114.12 | 111.14 | 96.54 | - | - | Download CIF |
| MACE | P-1 (2) | 9.646 | 11.647 | 12.138 | 114.02 | 110.71 | 97.37 | -733.430 eV | 0.82% | Download CIF |
| MACE-OFF | P-1 (2) | 9.558 | 11.624 | 11.881 | 115.42 | 110.47 | 95.68 | -77748.372 kJ/mol | 1.48% | Download CIF |
| UMA Best | P-1 (2) | 9.807 | 11.722 | 12.249 | 114.20 | 111.10 | 96.64 | -731.864 eV | 0.18% | Download CIF |
| GAFF+MACE | P-1 (2) | 9.024 | 11.670 | 12.377 | 112.69 | 105.98 | 96.98 | -733.293 eV | 2.25% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 9.010 | 11.607 | 12.028 | 114.06 | 105.17 | 95.71 | -77748.228 kJ/mol | 2.61% | Download CIF |
| GAFF+UMA | P-1 (2) | 9.443 | 11.694 | 12.144 | 112.75 | 108.63 | 96.75 | -731.778 eV | 1.34% | 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.