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) | 8.097 | 5.768 | 18.142 | 90.00 | 114.50 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 7.993 | 5.767 | 17.902 | 90.00 | 115.87 | 90.00 | -473.477 eV | 0.56% | Download CIF |
| MACE-OFF | P21/c (14) | 7.865 | 5.555 | 17.232 | 90.00 | 112.59 | 90.00 | -56005.402 kJ/mol | 2.11% | Download CIF |
| UMA Best | P21/c (14) | 8.122 | 5.718 | 18.049 | 90.00 | 114.07 | 90.00 | -470.623 eV | 0.32% | Download CIF |
| GAFF+MACE | P21/c (14) | 7.872 | 5.934 | 17.396 | 90.00 | 114.79 | 90.00 | -473.491 eV | 1.65% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 7.780 | 5.633 | 16.893 | 90.00 | 110.88 | 90.00 | -56005.405 kJ/mol | 2.52% | Download CIF |
| GAFF+UMA | P21/c (14) | 8.063 | 5.728 | 18.004 | 90.00 | 113.91 | 90.00 | -470.587 eV | 0.37% | 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.