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) | 11.072 | 13.007 | 14.518 | 94.90 | 110.33 | 111.73 | - | - | Download CIF |
| MACE | P-1 (2) | 10.910 | 12.800 | 14.304 | 95.88 | 109.58 | 112.27 | -1174.704 eV | 0.97% | Download CIF |
| MACE-OFF | P-1 (2) | 10.879 | 12.771 | 14.236 | 94.55 | 110.63 | 111.56 | -132633.881 kJ/mol | 0.99% | Download CIF |
| UMA Best | P-1 (2) | 11.031 | 12.974 | 14.464 | 94.99 | 110.36 | 111.64 | -1169.701 eV | 0.19% | Download CIF |
| GAFF+MACE | P-1 (2) | 11.050 | 12.702 | 14.335 | 97.95 | 107.58 | 113.79 | -1174.722 eV | 1.36% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 10.777 | 12.660 | 14.187 | 94.26 | 111.09 | 110.70 | -132633.895 kJ/mol | 1.49% | Download CIF |
| GAFF+UMA | P-1 (2) | 11.062 | 12.882 | 14.343 | 95.20 | 109.58 | 112.32 | -1169.543 eV | 0.53% | 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.