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) | 3.554 | 16.524 | 9.576 | 90.00 | 102.50 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 3.663 | 16.642 | 9.652 | 90.00 | 104.39 | 90.00 | -384.441 eV | 0.94% | Download CIF |
| MACE-OFF | P21/c (14) | 4.052 | 16.793 | 8.508 | 90.00 | 99.93 | 90.00 | -57100.592 kJ/mol | 4.71% | Download CIF |
| UMA Best | P21/c (14) | 3.595 | 16.622 | 9.635 | 90.00 | 102.70 | 90.00 | -384.004 eV | 0.41% | Download CIF |
| GAFF+MACE | P21/c (14) | 3.777 | 16.282 | 9.652 | 90.00 | 106.38 | 90.00 | -384.434 eV | 1.78% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 4.067 | 16.685 | 8.543 | 90.00 | 100.24 | 90.00 | -57100.587 kJ/mol | 4.57% | Download CIF |
| GAFF+UMA | P21/c (14) | 3.611 | 16.410 | 9.780 | 90.00 | 103.97 | 90.00 | -383.967 eV | 0.87% | 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.