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) | 8.023 | 10.393 | 18.352 | 90.00 | 112.96 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 8.049 | 9.984 | 18.116 | 90.00 | 115.40 | 90.00 | -932.570 eV | 1.15% | Download CIF |
| MACE-OFF | P21/c (14) | 8.217 | 9.882 | 17.864 | 90.00 | 113.44 | 90.00 | -114185.208 kJ/mol | 1.71% | Download CIF |
| UMA Best | P21/c (14) | 8.058 | 10.405 | 18.391 | 90.00 | 113.25 | 90.00 | -929.567 eV | 0.15% | Download CIF |
| GAFF+MACE | P21/c (14) | 8.061 | 9.956 | 18.141 | 90.00 | 115.23 | 90.00 | -932.567 eV | 1.18% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 8.176 | 9.980 | 17.891 | 90.00 | 113.68 | 90.00 | -114185.186 kJ/mol | 1.46% | Download CIF |
| GAFF+UMA | P21/c (14) | 8.274 | 10.131 | 18.542 | 90.00 | 113.42 | 90.00 | -929.254 eV | 1.16% | 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.