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) | 9.101 | 10.289 | 20.746 | 90.00 | 107.77 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 8.975 | 10.137 | 20.235 | 90.00 | 106.98 | 90.00 | -1224.536 eV | 0.96% | Download CIF |
| MACE-OFF | P21/c (14) | 8.933 | 10.162 | 20.571 | 90.00 | 108.38 | 90.00 | -164726.216 kJ/mol | 0.71% | Download CIF |
| UMA Best | P21/c (14) | 9.092 | 10.280 | 20.714 | 90.00 | 107.77 | 90.00 | -1218.601 eV | 0.06% | Download CIF |
| GAFF+MACE | P21/c (14) | 9.009 | 10.151 | 19.992 | 90.00 | 106.73 | 90.00 | -1224.536 eV | 1.09% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 8.877 | 10.279 | 20.305 | 90.00 | 109.61 | 90.00 | -164726.157 kJ/mol | 0.95% | Download CIF |
| GAFF+UMA | P21/c (14) | 9.042 | 10.399 | 20.488 | 90.00 | 107.13 | 90.00 | -1218.357 eV | 0.55% | 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.