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) | 11.933 | 10.780 | 18.811 | 90.00 | 118.28 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 11.960 | 10.693 | 18.160 | 90.00 | 116.41 | 90.00 | -1450.902 eV | 0.92% | Download CIF |
| MACE-OFF | P21/c (14) | 11.693 | 10.538 | 18.562 | 90.00 | 119.67 | 90.00 | -155936.225 kJ/mol | 1.06% | Download CIF |
| UMA Best | P21/c (14) | 11.884 | 10.718 | 18.778 | 90.00 | 118.80 | 90.00 | -1446.681 eV | 0.24% | Download CIF |
| GAFF+MACE | P21/c (14) | 12.087 | 10.493 | 18.164 | 90.00 | 116.84 | 90.00 | -1450.933 eV | 1.36% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 11.795 | 10.435 | 18.555 | 90.00 | 119.77 | 90.00 | -155936.225 kJ/mol | 1.09% | Download CIF |
| GAFF+UMA | P21/c (14) | 11.974 | 10.507 | 18.822 | 90.00 | 119.01 | 90.00 | -1446.722 eV | 0.56% | 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.