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) | 9.123 | 14.599 | 11.550 | 90.00 | 125.21 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 8.867 | 14.892 | 10.858 | 90.00 | 124.39 | 90.00 | -818.405 eV | 1.88% | Download CIF |
| MACE-OFF | P21/c (14) | 8.708 | 14.418 | 11.068 | 90.00 | 123.84 | 90.00 | -91374.642 kJ/mol | 1.79% | Download CIF |
| UMA Best | P21/c (14) | 9.100 | 14.545 | 11.505 | 90.00 | 125.03 | 90.00 | -814.493 eV | 0.19% | Download CIF |
| GAFF+MACE | P21/c (14) | 8.895 | 14.952 | 10.790 | 90.00 | 124.86 | 90.00 | -818.426 eV | 1.95% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 8.717 | 14.393 | 11.088 | 90.00 | 124.03 | 90.00 | -91374.642 kJ/mol | 1.75% | Download CIF |
| GAFF+UMA | P21/c (14) | 9.195 | 14.449 | 11.607 | 90.00 | 126.05 | 90.00 | -814.492 eV | 0.46% | 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.