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) | 5.543 | 6.611 | 15.998 | 90.00 | 95.81 | 90.00 | - | - | Download CIF |
| MACE | P21 (4) | 4.341 | 7.904 | 12.611 | 90.00 | 94.61 | 90.00 | -290.975 eV | 10.51% | Download CIF |
| MACE-OFF | P21 (4) | 5.403 | 5.683 | 15.432 | 90.00 | 92.62 | 90.00 | -42266.620 kJ/mol | 3.64% | Download CIF |
| UMA | P21 (4) | 5.653 | 6.535 | 15.929 | 90.00 | 94.49 | 90.00 | -410.705 eV | 0.72% | Download CIF |
| GAFF+MACE | P21 (4) | 5.727 | 6.225 | 16.058 | 90.00 | 93.66 | 90.00 | -412.312 eV | 1.79% | Download CIF |
| GAFF+MACE-OFF | P21 (4) | 5.390 | 6.537 | 15.621 | 90.00 | 95.91 | 90.00 | -42732.046 kJ/mol | 1.05% | Download CIF |
| GAFF+UMA Best | P21 (4) | 5.631 | 6.528 | 15.902 | 90.00 | 95.07 | 90.00 | -410.731 eV | 0.64% | 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.