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) | 19.862 | 5.816 | 24.715 | 90.00 | 127.40 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 19.106 | 5.962 | 23.698 | 90.00 | 127.73 | 90.00 | -1563.082 eV | 1.77% | Download CIF |
| MACE-OFF | P21/c (14) | 19.788 | 5.748 | 24.534 | 90.00 | 127.58 | 90.00 | -169871.692 kJ/mol | 0.40% | Download CIF |
| UMA Best | P21/c (14) | 19.867 | 5.820 | 24.726 | 90.00 | 127.41 | 90.00 | -1552.440 eV | 0.02% | Download CIF |
| GAFF+MACE | P21/c (14) | 19.032 | 6.069 | 23.433 | 90.00 | 127.36 | 90.00 | -1562.769 eV | 2.29% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 19.689 | 5.642 | 25.550 | 90.00 | 129.12 | 90.00 | -169871.448 kJ/mol | 1.37% | Download CIF |
| GAFF+UMA | P21/c (14) | 19.787 | 5.780 | 26.126 | 90.00 | 130.23 | 90.00 | -1551.879 eV | 1.38% | 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.