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) | 20.335 | 4.717 | 15.567 | 90.00 | 109.25 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 20.528 | 4.644 | 15.415 | 90.00 | 109.13 | 90.00 | -935.995 eV | 0.59% | Download CIF |
| MACE-OFF | P21/c (14) | 18.783 | 4.855 | 15.419 | 90.00 | 111.99 | 90.00 | -107851.766 kJ/mol | 2.17% | Download CIF |
| UMA Best | P21/c (14) | 20.345 | 4.719 | 15.576 | 90.00 | 109.26 | 90.00 | -933.099 eV | 0.03% | Download CIF |
| GAFF+MACE | P21/c (14) | 19.229 | 5.073 | 15.369 | 90.00 | 112.86 | 90.00 | -935.904 eV | 2.71% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 18.435 | 4.928 | 15.532 | 90.00 | 112.34 | 90.00 | -107851.740 kJ/mol | 2.63% | Download CIF |
| GAFF+UMA | P21/c (14) | 19.645 | 4.844 | 15.635 | 90.00 | 112.66 | 90.00 | -932.957 eV | 1.40% | 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.