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) | 13.954 | 8.758 | 10.783 | 90.00 | 92.89 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 13.648 | 9.268 | 10.436 | 90.00 | 95.98 | 90.00 | -876.328 eV | 2.16% | Download CIF |
| MACE-OFF | P21/c (14) | 13.934 | 8.683 | 10.617 | 90.00 | 92.70 | 90.00 | -97377.555 kJ/mol | 0.44% | Download CIF |
| UMA Best | P21/c (14) | 14.047 | 8.800 | 10.854 | 90.00 | 92.95 | 90.00 | -875.219 eV | 0.31% | Download CIF |
| GAFF+MACE | P21/c (14) | 13.786 | 9.213 | 10.411 | 90.00 | 96.86 | 90.00 | -876.316 eV | 2.01% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 14.047 | 8.468 | 10.603 | 90.00 | 92.87 | 90.00 | -97377.605 kJ/mol | 0.95% | Download CIF |
| GAFF+UMA | P21/c (14) | 14.113 | 8.822 | 10.806 | 90.00 | 92.67 | 90.00 | -875.233 eV | 0.37% | 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.