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/c (14) | 6.133 | 12.617 | 9.779 | 90.00 | 91.35 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 5.936 | 12.332 | 9.264 | 90.00 | 90.93 | 90.00 | -469.220 eV | 1.83% | Download CIF |
| MACE-OFF | P21/c (14) | 5.947 | 12.418 | 9.420 | 90.00 | 90.83 | 90.00 | -75902.587 kJ/mol | 1.43% | Download CIF |
| UMA Best | P21/c (14) | 6.137 | 12.628 | 9.787 | 90.00 | 91.36 | 90.00 | -466.798 eV | 0.04% | Download CIF |
| GAFF+MACE | P21/c (14) | 5.952 | 12.363 | 9.173 | 90.00 | 90.34 | 90.00 | -469.209 eV | 1.95% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 5.943 | 12.375 | 9.515 | 90.00 | 90.30 | 90.00 | -75902.381 kJ/mol | 1.38% | Download CIF |
| GAFF+UMA | P21/c (14) | 6.108 | 12.628 | 10.042 | 90.00 | 90.99 | 90.00 | -466.640 eV | 0.56% | 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.