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 | C2/c (15) | 23.837 | 12.389 | 14.374 | 90.00 | 113.82 | 90.00 | - | - | Download CIF |
| MACE | C2/c (15) | 23.266 | 12.189 | 14.278 | 90.00 | 115.01 | 90.00 | -2499.500 eV | 0.89% | Download CIF |
| MACE-OFF | C2/c (15) | 23.397 | 12.212 | 14.206 | 90.00 | 115.00 | 90.00 | -245880.841 kJ/mol | 0.85% | Download CIF |
| UMA Best | C2/c (15) | 23.706 | 12.423 | 14.351 | 90.00 | 114.49 | 90.00 | -2487.630 eV | 0.23% | Download CIF |
| GAFF+MACE | C2/c (15) | 23.502 | 12.242 | 14.155 | 90.00 | 114.35 | 90.00 | -2498.611 eV | 0.73% | Download CIF |
| GAFF+MACE-OFF | C2/c (15) | 23.060 | 12.308 | 14.000 | 90.00 | 115.05 | 90.00 | -245881.107 kJ/mol | 1.20% | Download CIF |
| GAFF+UMA | C2/c (15) | 23.595 | 12.331 | 14.188 | 90.00 | 114.24 | 90.00 | -2487.168 eV | 0.50% | 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.