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 | C2/c (15) | 24.746 | 7.484 | 21.260 | 90.00 | 98.34 | 90.00 | - | - | Download CIF |
| MACE | C2/c (15) | 22.902 | 7.252 | 22.086 | 90.00 | 102.32 | 90.00 | -2581.788 eV | 2.77% | Download CIF |
| MACE-OFF | C2/c (15) | 23.349 | 7.249 | 21.051 | 90.00 | 96.26 | 90.00 | -242710.045 kJ/mol | 1.82% | Download CIF |
| UMA | C2/c (15) | 23.914 | 7.387 | 21.140 | 90.00 | 96.75 | 90.00 | -2572.042 eV | 1.02% | Download CIF |
| GAFF+MACE | C2/c (15) | 22.343 | 7.245 | 22.265 | 90.00 | 103.10 | 90.00 | -2582.060 eV | 3.38% | Download CIF |
| GAFF+MACE-OFF | C2/c (15) | 23.853 | 7.281 | 20.749 | 90.00 | 97.80 | 90.00 | -242709.524 kJ/mol | 1.51% | Download CIF |
| GAFF+UMA Best | C2/c (15) | 24.310 | 7.389 | 20.932 | 90.00 | 98.18 | 90.00 | -2571.586 eV | 0.78% | 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.