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) | 9.834 | 5.914 | 19.104 | 90.00 | 91.94 | 90.00 | - | - | Download CIF |
| MACE | P21 (4) | 9.821 | 5.796 | 18.658 | 90.00 | 90.67 | 90.00 | -717.267 eV | 0.86% | Download CIF |
| MACE-OFF | P21 (4) | 9.754 | 5.687 | 18.297 | 90.00 | 91.89 | 90.00 | -77112.303 kJ/mol | 1.48% | Download CIF |
| UMA Best | P21 (4) | 9.842 | 5.915 | 19.109 | 90.00 | 91.93 | 90.00 | -713.358 eV | 0.02% | Download CIF |
| GAFF+MACE | P21 (4) | 10.038 | 5.614 | 18.494 | 90.00 | 90.95 | 90.00 | -717.272 eV | 1.81% | Download CIF |
| GAFF+MACE-OFF | P21 (4) | 9.692 | 5.577 | 18.374 | 90.00 | 91.99 | 90.00 | -77112.359 kJ/mol | 1.83% | Download CIF |
| GAFF+UMA | P21 (4) | 9.792 | 5.804 | 18.959 | 90.00 | 91.43 | 90.00 | -713.284 eV | 0.56% | 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.