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) | 19.874 | 6.805 | 20.335 | 90.00 | 119.55 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 19.445 | 6.729 | 19.728 | 90.00 | 119.64 | 90.00 | -1563.656 eV | 1.05% | Download CIF |
| MACE-OFF | P21/c (14) | 19.503 | 6.547 | 19.901 | 90.00 | 119.12 | 90.00 | -182511.192 kJ/mol | 1.34% | Download CIF |
| UMA Best | P21/c (14) | 19.779 | 6.696 | 20.258 | 90.00 | 119.16 | 90.00 | -1557.423 eV | 0.45% | Download CIF |
| GAFF+MACE | P21/c (14) | 19.462 | 6.698 | 19.862 | 90.00 | 120.51 | 90.00 | -1563.716 eV | 1.09% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 19.813 | 6.479 | 20.425 | 90.00 | 120.77 | 90.00 | -182511.069 kJ/mol | 1.03% | Download CIF |
| GAFF+UMA | P21/c (14) | 19.949 | 6.661 | 20.678 | 90.00 | 120.81 | 90.00 | -1557.260 eV | 0.81% | 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.