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) | 10.563 | 11.842 | 16.158 | 76.35 | 89.53 | 78.13 | - | - | Download CIF |
| MACE | P-1 (2) | 10.266 | 11.691 | 15.673 | 75.95 | 89.26 | 77.56 | -1307.793 eV | 1.30% | Download CIF |
| MACE-OFF | P-1 (2) | 10.405 | 11.600 | 15.774 | 105.33 | 90.30 | 101.67 | -136625.986 kJ/mol | 5.92% | Download CIF |
| UMA | P-1 (2) | 10.477 | 11.773 | 16.041 | 75.71 | 89.25 | 78.53 | -1301.879 eV | 0.47% | Download CIF |
| GAFF+MACE | P-1 (2) | 10.258 | 11.689 | 15.703 | 75.68 | 89.17 | 77.52 | -1307.768 eV | 1.32% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 10.405 | 11.600 | 15.758 | 74.73 | 89.99 | 78.22 | -136625.989 kJ/mol | 1.21% | Download CIF |
| GAFF+UMA Best | P-1 (2) | 10.469 | 11.776 | 16.077 | 75.57 | 89.21 | 78.38 | -1301.866 eV | 0.45% | 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.