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) | 13.921 | 10.041 | 18.661 | 90.00 | 130.76 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 13.976 | 9.965 | 18.779 | 90.00 | 131.35 | 90.00 | -1335.830 eV | 0.35% | Download CIF |
| MACE-OFF | P21/c (14) | 13.690 | 9.784 | 18.271 | 90.00 | 131.10 | 90.00 | -135273.238 kJ/mol | 1.08% | Download CIF |
| UMA Best | P21/c (14) | 13.924 | 10.043 | 18.665 | 90.00 | 130.76 | 90.00 | -1330.225 eV | 0.01% | Download CIF |
| GAFF+MACE | P21/c (14) | 14.020 | 9.923 | 18.935 | 90.00 | 132.03 | 90.00 | -1335.648 eV | 0.68% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 13.860 | 9.769 | 18.109 | 90.00 | 130.52 | 90.00 | -135273.089 kJ/mol | 1.04% | Download CIF |
| GAFF+UMA | P21/c (14) | 14.100 | 9.921 | 18.441 | 90.00 | 130.59 | 90.00 | -1330.078 eV | 0.63% | 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.