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) | 3.897 | 13.781 | 15.545 | 90.00 | 99.07 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 3.940 | 13.893 | 15.327 | 90.00 | 101.69 | 90.00 | -525.173 eV | 0.80% | Download CIF |
| MACE-OFF | P21/c (14) | 3.729 | 14.192 | 15.289 | 90.00 | 95.99 | 90.00 | -82321.239 kJ/mol | 1.78% | Download CIF |
| UMA Best | P21/c (14) | 3.899 | 13.792 | 15.556 | 90.00 | 99.06 | 90.00 | -523.278 eV | 0.03% | Download CIF |
| GAFF+MACE | P21/c (14) | 3.686 | 14.655 | 15.274 | 90.00 | 98.48 | 90.00 | -525.169 eV | 2.30% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 3.725 | 14.020 | 15.769 | 90.00 | 100.59 | 90.00 | -82320.947 kJ/mol | 1.41% | Download CIF |
| GAFF+UMA | P21/c (14) | 3.873 | 14.296 | 15.608 | 90.00 | 100.00 | 90.00 | -523.195 eV | 0.88% | 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.