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) | 18.393 | 10.696 | 10.852 | 90.00 | 95.49 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 19.225 | 10.794 | 9.841 | 90.00 | 91.35 | 90.00 | -1467.643 eV | 2.84% | Download CIF |
| MACE-OFF | P21/c (14) | 17.833 | 10.925 | 10.192 | 90.00 | 90.23 | 90.00 | -152074.767 kJ/mol | 2.36% | Download CIF |
| UMA Best | P21/c (14) | 18.377 | 10.776 | 10.866 | 90.00 | 95.27 | 90.00 | -1460.672 eV | 0.18% | Download CIF |
| GAFF+MACE | P21/c (14) | 18.420 | 11.583 | 9.811 | 90.00 | 92.40 | 90.00 | -1466.759 eV | 3.29% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 17.757 | 10.827 | 10.562 | 90.00 | 92.43 | 90.00 | -152074.388 kJ/mol | 1.51% | Download CIF |
| GAFF+UMA | P21/c (14) | 18.143 | 11.019 | 10.626 | 90.00 | 93.71 | 90.00 | -1461.060 eV | 1.24% | 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.