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 | Pbca (61) | 10.067 | 12.404 | 31.690 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | Pbca (61) | 9.534 | 12.576 | 31.041 | 90.00 | 90.00 | 90.00 | -2718.029 eV | 1.46% | Download CIF |
| MACE-OFF | Pbca (61) | 9.817 | 12.144 | 31.524 | 90.00 | 90.00 | 90.00 | -324103.110 kJ/mol | 0.85% | Download CIF |
| UMA Best | Pbca (61) | 10.068 | 12.405 | 31.696 | 90.00 | 90.00 | 90.00 | -2701.405 eV | 0.01% | Download CIF |
| GAFF+MACE | Pbca (61) | 9.546 | 12.855 | 30.516 | 90.00 | 90.00 | 90.00 | -2718.690 eV | 2.09% | Download CIF |
| GAFF+MACE-OFF | Pbca (61) | 9.877 | 12.153 | 31.065 | 90.00 | 90.00 | 90.00 | -324102.820 kJ/mol | 0.98% | Download CIF |
| GAFF+UMA | Pbca (61) | 10.101 | 12.400 | 31.357 | 90.00 | 90.00 | 90.00 | -2701.085 eV | 0.24% | 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.