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) | 10.060 | 19.282 | 11.052 | 90.00 | 121.22 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 9.597 | 18.945 | 10.383 | 90.00 | 118.05 | 90.00 | -1243.846 eV | 2.36% | Download CIF |
| MACE-OFF | P21/c (14) | 9.771 | 18.931 | 10.595 | 90.00 | 121.01 | 90.00 | -147268.991 kJ/mol | 1.49% | Download CIF |
| UMA Best | P21/c (14) | 10.031 | 19.245 | 11.023 | 90.00 | 121.22 | 90.00 | -1235.868 eV | 0.12% | Download CIF |
| GAFF+MACE | P21/c (14) | 9.598 | 18.959 | 10.380 | 90.00 | 118.35 | 90.00 | -1243.843 eV | 2.32% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 9.838 | 18.912 | 10.628 | 90.00 | 122.04 | 90.00 | -147268.976 kJ/mol | 1.40% | Download CIF |
| GAFF+UMA | P21/c (14) | 10.067 | 19.186 | 11.049 | 90.00 | 122.44 | 90.00 | -1235.788 eV | 0.21% | 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.