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) | 18.076 | 3.976 | 24.671 | 90.00 | 123.54 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 17.918 | 3.848 | 24.758 | 90.00 | 123.97 | 90.00 | -991.870 eV | 0.78% | Download CIF |
| MACE-OFF | P21/c (14) | 18.388 | 3.886 | 22.648 | 90.00 | 123.24 | 90.00 | -126526.876 kJ/mol | 2.06% | Download CIF |
| UMA Best | P21/c (14) | 18.134 | 4.004 | 24.058 | 90.00 | 122.52 | 90.00 | -989.800 eV | 0.68% | Download CIF |
| GAFF+MACE | P21/c (14) | 18.674 | 4.022 | 23.364 | 90.00 | 126.46 | 90.00 | -991.984 eV | 1.89% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 18.619 | 3.944 | 22.306 | 90.00 | 124.45 | 90.00 | -126526.824 kJ/mol | 2.32% | Download CIF |
| GAFF+UMA | P21/c (14) | 18.934 | 4.058 | 23.082 | 90.00 | 124.79 | 90.00 | -989.488 eV | 2.32% | 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.