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) | 10.091 | 11.892 | 16.629 | 90.00 | 114.04 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 10.100 | 11.626 | 15.562 | 90.00 | 116.63 | 90.00 | -1171.069 eV | 1.70% | Download CIF |
| MACE-OFF | P21/c (14) | 9.873 | 11.460 | 16.109 | 90.00 | 114.02 | 90.00 | -122280.366 kJ/mol | 1.49% | Download CIF |
| UMA Best | P21/c (14) | 10.068 | 11.860 | 16.526 | 90.00 | 114.11 | 90.00 | -1166.540 eV | 0.19% | Download CIF |
| GAFF+MACE | P21/c (14) | 9.940 | 11.375 | 16.100 | 90.00 | 114.22 | 90.00 | -1171.018 eV | 1.52% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 9.640 | 11.484 | 16.647 | 90.00 | 116.02 | 90.00 | -122280.284 kJ/mol | 1.52% | Download CIF |
| GAFF+UMA | P21/c (14) | 9.804 | 11.845 | 16.764 | 90.00 | 115.37 | 90.00 | -1166.408 eV | 0.80% | 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.