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) | 18.189 | 10.028 | 9.467 | 90.00 | 93.86 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 17.775 | 9.839 | 8.920 | 90.00 | 92.17 | 90.00 | -1169.402 eV | 1.81% | Download CIF |
| MACE-OFF | P21/c (14) | 17.866 | 9.743 | 9.256 | 90.00 | 95.00 | 90.00 | -119102.339 kJ/mol | 1.25% | Download CIF |
| UMA Best | P21/c (14) | 18.078 | 9.914 | 9.381 | 90.00 | 94.35 | 90.00 | -1164.050 eV | 0.49% | Download CIF |
| GAFF+MACE | P21/c (14) | 17.750 | 9.852 | 8.921 | 90.00 | 92.24 | 90.00 | -1169.402 eV | 1.81% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 17.584 | 9.699 | 9.361 | 90.00 | 95.02 | 90.00 | -119102.403 kJ/mol | 1.40% | Download CIF |
| GAFF+UMA | P21/c (14) | 17.775 | 9.892 | 9.463 | 90.00 | 94.55 | 90.00 | -1164.000 eV | 0.68% | 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.