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) | 6.212 | 5.703 | 19.944 | 90.00 | 92.59 | 90.00 | - | - | Download CIF |
| MACE | P21 (4) | 6.266 | 5.604 | 19.921 | 90.00 | 91.83 | 90.00 | -472.591 eV | 0.52% | Download CIF |
| MACE-OFF | P21 (4) | 6.141 | 5.561 | 19.630 | 90.00 | 93.32 | 90.00 | -61200.872 kJ/mol | 0.93% | Download CIF |
| UMA Best | P21 (4) | 6.214 | 5.705 | 19.952 | 90.00 | 92.57 | 90.00 | -470.394 eV | 0.02% | Download CIF |
| GAFF+MACE | P21 (4) | 6.183 | 5.641 | 19.785 | 90.00 | 93.77 | 90.00 | -472.555 eV | 0.50% | Download CIF |
| GAFF+MACE-OFF | P21 (4) | 6.135 | 5.559 | 19.500 | 90.00 | 94.76 | 90.00 | -61200.863 kJ/mol | 1.20% | Download CIF |
| GAFF+UMA | P21 (4) | 6.139 | 5.743 | 19.715 | 90.00 | 95.05 | 90.00 | -470.366 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.