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) | 7.826 | 24.570 | 11.845 | 90.00 | 98.30 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 7.921 | 23.417 | 11.494 | 90.00 | 99.60 | 90.00 | -1480.657 eV | 1.60% | Download CIF |
| MACE-OFF | P21/c (14) | 7.594 | 24.284 | 11.613 | 90.00 | 98.25 | 90.00 | -158212.133 kJ/mol | 1.02% | Download CIF |
| UMA Best | P21/c (14) | 7.825 | 24.579 | 11.846 | 90.00 | 98.29 | 90.00 | -1473.959 eV | 0.01% | Download CIF |
| GAFF+MACE | P21/c (14) | 7.966 | 23.157 | 11.504 | 90.00 | 100.12 | 90.00 | -1480.779 eV | 1.91% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 7.791 | 23.579 | 11.538 | 90.00 | 97.94 | 90.00 | -158212.182 kJ/mol | 1.21% | Download CIF |
| GAFF+UMA | P21/c (14) | 7.937 | 23.742 | 11.750 | 90.00 | 98.59 | 90.00 | -1473.822 eV | 0.96% | 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.