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) | 10.248 | 14.896 | 8.918 | 90.00 | 110.75 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 10.509 | 14.702 | 9.094 | 90.00 | 114.54 | 90.00 | -843.618 eV | 1.32% | Download CIF |
| MACE-OFF | P21/c (14) | 9.805 | 14.767 | 8.735 | 90.00 | 109.72 | 90.00 | -96859.420 kJ/mol | 1.30% | Download CIF |
| UMA Best | P21/c (14) | 10.215 | 14.916 | 8.891 | 90.00 | 110.39 | 90.00 | -840.479 eV | 0.16% | Download CIF |
| GAFF+MACE | P21/c (14) | 10.391 | 14.870 | 9.223 | 90.00 | 115.00 | 90.00 | -843.532 eV | 1.22% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 9.916 | 14.547 | 8.880 | 90.00 | 109.47 | 90.00 | -96859.474 kJ/mol | 1.12% | Download CIF |
| GAFF+UMA | P21/c (14) | 10.887 | 14.919 | 8.484 | 90.00 | 112.52 | 90.00 | -839.811 eV | 2.04% | 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.