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) | 6.832 | 15.889 | 16.430 | 83.06 | 78.94 | 87.59 | - | - | Download CIF |
| MACE | P-1 (2) | 6.764 | 15.713 | 15.970 | 75.68 | 78.05 | 83.44 | -1165.271 eV | 1.97% | Download CIF |
| MACE-OFF | P-1 (2) | 6.771 | 15.630 | 15.728 | 83.48 | 87.72 | 80.82 | -132150.545 kJ/mol | 2.61% | Download CIF |
| UMA Best | P-1 (2) | 6.854 | 15.919 | 16.359 | 83.02 | 79.16 | 87.35 | -1160.955 eV | 0.20% | Download CIF |
| GAFF+MACE | P-1 (2) | 6.908 | 15.682 | 15.735 | 80.02 | 78.87 | 86.15 | -1164.997 eV | 1.53% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 6.760 | 15.525 | 15.669 | 87.61 | 89.98 | 81.75 | -132150.667 kJ/mol | 3.31% | Download CIF |
| GAFF+UMA | P-1 (2) | 6.844 | 15.798 | 16.186 | 87.30 | 80.10 | 89.85 | -1160.908 eV | 1.08% | 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.