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) | 6.718 | 6.464 | 12.704 | 90.00 | 103.69 | 90.00 | - | - | Download CIF |
| MACE | P21 (4) | 6.466 | 6.256 | 12.830 | 90.00 | 104.23 | 90.00 | -350.321 eV | 1.38% | Download CIF |
| MACE-OFF | P21 (4) | 6.468 | 6.438 | 12.065 | 90.00 | 102.75 | 90.00 | -42345.505 kJ/mol | 1.61% | Download CIF |
| UMA Best | P21 (4) | 6.713 | 6.465 | 12.703 | 90.00 | 103.68 | 90.00 | -347.805 eV | 0.02% | Download CIF |
| GAFF+MACE | P21 (4) | 6.549 | 6.142 | 12.736 | 90.00 | 103.99 | 90.00 | -350.268 eV | 1.32% | Download CIF |
| GAFF+MACE-OFF | P21 (4) | 6.504 | 6.453 | 12.009 | 90.00 | 103.16 | 90.00 | -42345.503 kJ/mol | 1.52% | Download CIF |
| GAFF+UMA | P21 (4) | 6.806 | 6.439 | 12.425 | 90.00 | 104.03 | 90.00 | -347.788 eV | 0.68% | 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.