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 | P-1 (2) | 9.649 | 15.404 | 22.510 | 107.09 | 99.21 | 98.22 | - | - | Download CIF |
| MACE | P-1 (2) | 9.504 | 14.734 | 22.653 | 105.67 | 100.09 | 99.24 | -2059.928 eV | 1.39% | Download CIF |
| MACE-OFF | P-1 (2) | 9.543 | 15.099 | 22.161 | 107.32 | 99.55 | 98.10 | -253332.853 kJ/mol | 0.84% | Download CIF |
| UMA Best | P-1 (2) | 9.653 | 15.406 | 22.518 | 107.10 | 99.22 | 98.22 | -2054.348 eV | 0.01% | Download CIF |
| GAFF+MACE | P-1 (2) | 9.472 | 14.789 | 22.613 | 107.56 | 96.74 | 100.52 | -2059.926 eV | 1.53% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 9.554 | 15.171 | 21.842 | 106.26 | 98.57 | 99.26 | -253332.803 kJ/mol | 1.14% | Download CIF |
| GAFF+UMA | P-1 (2) | 9.608 | 15.382 | 22.756 | 108.24 | 97.40 | 99.88 | -2054.181 eV | 0.70% | 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.