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) | 7.098 | 5.304 | 14.946 | 90.00 | 103.73 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 7.063 | 5.456 | 14.907 | 90.00 | 99.91 | 90.00 | -380.844 eV | 0.95% | Download CIF |
| MACE-OFF | P21/c (14) | 6.155 | 5.673 | 14.698 | 90.00 | 103.62 | 90.00 | -64320.969 kJ/mol | 3.66% | Download CIF |
| UMA Best | P21/c (14) | 7.197 | 5.369 | 14.926 | 90.00 | 103.54 | 90.00 | -377.767 eV | 0.47% | Download CIF |
| GAFF+MACE | P21/c (14) | 6.585 | 5.814 | 14.882 | 90.00 | 90.55 | 90.00 | -380.682 eV | 4.10% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 7.609 | 4.986 | 15.200 | 90.00 | 119.47 | 90.00 | -64320.517 kJ/mol | 3.94% | Download CIF |
| GAFF+UMA | P21/c (14) | 7.625 | 5.385 | 14.988 | 90.00 | 114.83 | 90.00 | -377.703 eV | 2.57% | 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.