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) | 7.739 | 15.895 | 17.396 | 110.07 | 90.73 | 90.19 | - | - | Download CIF |
| MACE | P-1 (2) | 7.486 | 16.430 | 16.741 | 68.55 | 86.77 | 89.61 | -1375.842 eV | 6.00% | Download CIF |
| MACE-OFF | P-1 (2) | 7.512 | 15.806 | 17.148 | 110.37 | 91.43 | 90.11 | -159462.991 kJ/mol | 0.92% | Download CIF |
| UMA Best | P-1 (2) | 7.740 | 15.907 | 17.396 | 110.07 | 90.73 | 90.19 | -1368.902 eV | 0.02% | Download CIF |
| GAFF+MACE | P-1 (2) | 7.250 | 16.244 | 17.222 | 110.34 | 90.32 | 90.33 | -1375.273 eV | 1.66% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 7.355 | 15.933 | 17.306 | 70.19 | 89.24 | 89.85 | -159462.959 kJ/mol | 4.82% | Download CIF |
| GAFF+UMA | P-1 (2) | 7.604 | 16.102 | 17.480 | 70.17 | 89.98 | 89.94 | -1368.798 eV | 4.38% | 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.