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 | P21 (4) | 17.554 | 9.159 | 28.258 | 90.00 | 107.25 | 90.00 | - | - | Download CIF |
| MACE | P21 (4) | 17.820 | 8.991 | 28.445 | 90.00 | 107.23 | 90.00 | -2929.916 eV | 0.67% | Download CIF |
| MACE-OFF | P21 (4) | 17.396 | 8.918 | 28.126 | 90.00 | 107.57 | 90.00 | -312176.631 kJ/mol | 0.70% | Download CIF |
| UMA Best | P21 (4) | 17.558 | 9.160 | 28.266 | 90.00 | 107.25 | 90.00 | -2918.363 eV | 0.01% | Download CIF |
| GAFF+MACE | P21 (4) | 17.930 | 8.896 | 28.124 | 90.00 | 106.23 | 90.00 | -2929.735 eV | 1.01% | Download CIF |
| GAFF+MACE-OFF | P21 (4) | 17.506 | 8.802 | 27.505 | 90.00 | 106.35 | 90.00 | -312176.617 kJ/mol | 1.22% | Download CIF |
| GAFF+UMA | P21 (4) | 17.791 | 9.084 | 27.826 | 90.00 | 106.02 | 90.00 | -2918.092 eV | 0.73% | 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.