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) | 5.565 | 22.403 | 9.764 | 90.00 | 96.81 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 5.486 | 22.011 | 9.515 | 90.00 | 98.44 | 90.00 | -770.679 eV | 1.10% | Download CIF |
| MACE-OFF | P21/c (14) | 5.860 | 21.689 | 8.923 | 90.00 | 97.74 | 90.00 | -109258.423 kJ/mol | 2.94% | Download CIF |
| UMA Best | P21/c (14) | 5.555 | 22.460 | 9.786 | 90.00 | 96.48 | 90.00 | -765.652 eV | 0.14% | Download CIF |
| GAFF+MACE | P21/c (14) | 5.500 | 21.806 | 9.469 | 90.00 | 98.56 | 90.00 | -770.745 eV | 1.30% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 5.933 | 21.631 | 8.836 | 90.00 | 97.99 | 90.00 | -109258.419 kJ/mol | 3.37% | Download CIF |
| GAFF+UMA | P21/c (14) | 5.571 | 22.175 | 9.767 | 90.00 | 96.73 | 90.00 | -765.676 eV | 0.20% | 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.