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 | Pccn (56) | 9.165 | 18.929 | 30.390 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | Pccn (56) | 8.940 | 18.723 | 29.781 | 90.00 | 90.00 | 90.00 | -3347.490 eV | 0.93% | Download CIF |
| MACE-OFF | Pccn (56) | 8.991 | 18.625 | 29.793 | 90.00 | 90.00 | 90.00 | -381563.716 kJ/mol | 0.91% | Download CIF |
| UMA Best | Pccn (56) | 9.125 | 18.905 | 30.367 | 90.00 | 90.00 | 90.00 | -3332.048 eV | 0.11% | Download CIF |
| GAFF+MACE | Pccn (56) | 8.904 | 18.735 | 29.793 | 90.00 | 90.00 | 90.00 | -3347.557 eV | 0.97% | Download CIF |
| GAFF+MACE-OFF | Pccn (56) | 8.956 | 18.728 | 29.649 | 90.00 | 90.00 | 90.00 | -381563.602 kJ/mol | 0.96% | Download CIF |
| GAFF+UMA | Pccn (56) | 9.021 | 19.042 | 30.113 | 90.00 | 90.00 | 90.00 | -3331.753 eV | 0.51% | 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.