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 (4) | 5.913 | 10.292 | 13.427 | 90.00 | 90.95 | 90.00 | - | - | Download CIF |
| MACE | P21 (4) | 5.915 | 10.094 | 13.459 | 90.00 | 90.31 | 90.00 | -567.068 eV | 0.42% | Download CIF |
| MACE-OFF | P21 (4) | 5.849 | 10.277 | 12.995 | 90.00 | 91.15 | 90.00 | -68291.796 kJ/mol | 0.76% | Download CIF |
| UMA Best | P21 (4) | 5.919 | 10.304 | 13.439 | 90.00 | 90.93 | 90.00 | -565.108 eV | 0.05% | Download CIF |
| GAFF+MACE | P21 (4) | 5.929 | 10.017 | 13.454 | 90.00 | 90.19 | 90.00 | -567.067 eV | 0.59% | Download CIF |
| GAFF+MACE-OFF | P21 (4) | 5.854 | 10.264 | 12.949 | 90.00 | 91.17 | 90.00 | -68291.777 kJ/mol | 0.83% | Download CIF |
| GAFF+UMA | P21 (4) | 5.909 | 10.342 | 13.453 | 90.00 | 90.82 | 90.00 | -565.045 eV | 0.14% | 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.