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) | 5.895 | 15.200 | 12.335 | 90.00 | 117.33 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 5.630 | 15.424 | 12.385 | 90.00 | 116.34 | 90.00 | -673.788 eV | 1.16% | Download CIF |
| MACE-OFF | P21/c (14) | 5.802 | 14.940 | 11.878 | 90.00 | 116.86 | 90.00 | -82418.665 kJ/mol | 1.21% | Download CIF |
| UMA Best | P21/c (14) | 5.883 | 15.207 | 12.329 | 90.00 | 117.33 | 90.00 | -673.374 eV | 0.05% | Download CIF |
| GAFF+MACE | P21/c (14) | 5.618 | 15.451 | 12.482 | 90.00 | 116.10 | 90.00 | -673.701 eV | 1.37% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 5.741 | 15.219 | 11.933 | 90.00 | 113.16 | 90.00 | -82418.209 kJ/mol | 1.39% | Download CIF |
| GAFF+UMA | P21/c (14) | 5.803 | 15.076 | 12.436 | 90.00 | 113.77 | 90.00 | -672.925 eV | 0.86% | 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.