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) | 9.568 | 20.005 | 10.274 | 90.00 | 120.72 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 9.731 | 19.162 | 10.575 | 90.00 | 120.78 | 90.00 | -1175.664 eV | 1.48% | Download CIF |
| MACE-OFF | P21/c (14) | 9.305 | 19.814 | 10.105 | 90.00 | 120.45 | 90.00 | -110621.141 kJ/mol | 0.92% | Download CIF |
| UMA Best | P21/c (14) | 9.593 | 20.043 | 10.311 | 90.00 | 120.70 | 90.00 | -1171.005 eV | 0.14% | Download CIF |
| GAFF+MACE | P21/c (14) | 9.803 | 17.293 | 10.934 | 90.00 | 115.65 | 90.00 | -1175.448 eV | 4.21% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 9.163 | 18.051 | 10.377 | 90.00 | 114.59 | 90.00 | -110621.183 kJ/mol | 3.07% | Download CIF |
| GAFF+UMA | P21/c (14) | 10.075 | 17.388 | 10.967 | 90.00 | 117.91 | 90.00 | -1170.377 eV | 4.45% | 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.