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) | 7.599 | 11.089 | 19.088 | 75.75 | 85.57 | 70.81 | - | - | Download CIF |
| MACE | P-1 (2) | 7.827 | 11.137 | 18.566 | 75.38 | 84.47 | 69.77 | -1026.568 eV | 1.26% | Download CIF |
| MACE-OFF | P-1 (2) | 7.532 | 10.725 | 18.910 | 76.47 | 85.82 | 70.22 | -107822.136 kJ/mol | 0.99% | Download CIF |
| UMA Best | P-1 (2) | 7.605 | 11.097 | 19.097 | 75.75 | 85.57 | 70.80 | -1022.309 eV | 0.03% | Download CIF |
| GAFF+MACE | P-1 (2) | 7.899 | 11.126 | 18.341 | 76.90 | 83.82 | 70.04 | -1026.571 eV | 1.71% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 7.691 | 10.655 | 18.747 | 77.90 | 85.20 | 69.65 | -107822.086 kJ/mol | 1.49% | Download CIF |
| GAFF+UMA | P-1 (2) | 7.851 | 11.010 | 18.769 | 78.06 | 84.25 | 70.55 | -1022.293 eV | 1.31% | 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.