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) | 10.825 | 7.075 | 17.673 | 90.00 | 104.75 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 10.852 | 6.903 | 17.610 | 90.00 | 104.17 | 90.00 | -817.866 eV | 0.56% | Download CIF |
| MACE-OFF | P21/c (14) | 10.760 | 6.855 | 17.929 | 90.00 | 104.07 | 90.00 | -177023.807 kJ/mol | 0.92% | Download CIF |
| UMA | P21/c (14) | 10.895 | 7.421 | 17.714 | 90.00 | 104.55 | 90.00 | -813.439 eV | 0.98% | Download CIF |
| GAFF+MACE Best | P21/c (14) | 10.818 | 6.912 | 17.640 | 90.00 | 104.14 | 90.00 | -817.864 eV | 0.49% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 10.669 | 6.878 | 18.039 | 90.00 | 103.81 | 90.00 | -177023.856 kJ/mol | 1.14% | Download CIF |
| GAFF+UMA | P21/c (14) | 10.890 | 7.253 | 18.358 | 90.00 | 104.79 | 90.00 | -813.108 eV | 1.17% | 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.