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) | 3.911 | 5.965 | 25.787 | 90.00 | 96.50 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 3.873 | 6.099 | 25.042 | 90.00 | 97.35 | 90.00 | -388.703 eV | 1.09% | Download CIF |
| MACE-OFF | P21/c (14) | 3.800 | 5.927 | 25.125 | 90.00 | 97.30 | 90.00 | -39489.797 kJ/mol | 1.08% | Download CIF |
| UMA Best | P21/c (14) | 3.874 | 5.881 | 25.490 | 90.00 | 97.03 | 90.00 | -387.256 eV | 0.63% | Download CIF |
| GAFF+MACE | P21 (4) | 3.715 | 6.396 | 24.904 | 90.00 | 91.89 | 90.00 | -388.661 eV | 3.03% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 3.732 | 6.265 | 25.050 | 90.00 | 90.44 | 90.00 | -39489.473 kJ/mol | 2.64% | Download CIF |
| GAFF+UMA | P21 (4) | 3.859 | 6.363 | 25.010 | 90.00 | 90.32 | 90.00 | -386.852 eV | 2.41% | 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.