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) | 9.999 | 9.806 | 23.182 | 90.00 | 99.23 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 9.912 | 9.616 | 23.110 | 90.00 | 101.78 | 90.00 | -1539.260 eV | 0.76% | Download CIF |
| MACE-OFF Best | P21/c (14) | 9.973 | 9.766 | 23.086 | 90.00 | 99.26 | 90.00 | -206689.790 kJ/mol | 0.18% | Download CIF |
| UMA | P21/c (14) | 10.136 | 9.834 | 23.344 | 90.00 | 99.41 | 90.00 | -1536.763 eV | 0.41% | Download CIF |
| GAFF+MACE | P21/c (14) | 9.961 | 9.607 | 23.151 | 90.00 | 102.33 | 90.00 | -1539.300 eV | 0.71% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 10.009 | 9.701 | 22.933 | 90.00 | 99.47 | 90.00 | -206689.764 kJ/mol | 0.40% | Download CIF |
| GAFF+UMA | P21/c (14) | 10.298 | 9.860 | 23.112 | 90.00 | 99.43 | 90.00 | -1536.580 eV | 0.66% | 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.