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) | 8.470 | 9.909 | 12.173 | 112.49 | 92.14 | 96.96 | - | - | Download CIF |
| MACE | P-1 (2) | 8.339 | 9.921 | 11.993 | 111.69 | 92.04 | 96.30 | -593.602 eV | 0.67% | Download CIF |
| MACE-OFF | P-1 (2) | 8.401 | 9.629 | 11.916 | 108.73 | 90.41 | 97.02 | -75533.519 kJ/mol | 1.47% | Download CIF |
| UMA Best | P-1 (2) | 8.477 | 9.912 | 12.183 | 112.50 | 92.15 | 97.00 | -591.293 eV | 0.04% | Download CIF |
| GAFF+MACE | P-1 (2) | 8.179 | 9.643 | 12.001 | 76.57 | 89.72 | 83.05 | -593.701 eV | 6.09% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 8.527 | 9.308 | 11.906 | 105.63 | 92.34 | 95.18 | -75533.535 kJ/mol | 2.31% | Download CIF |
| GAFF+UMA | P-1 (2) | 8.672 | 9.497 | 12.441 | 109.84 | 94.57 | 93.99 | -591.090 eV | 2.20% | 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.