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) | 10.366 | 8.855 | 19.312 | 90.00 | 119.10 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 10.194 | 8.824 | 18.915 | 90.00 | 118.47 | 90.00 | -998.966 eV | 0.74% | Download CIF |
| MACE-OFF | P21/c (14) | 10.422 | 8.409 | 19.306 | 90.00 | 119.63 | 90.00 | -126113.571 kJ/mol | 0.98% | Download CIF |
| UMA Best | P21/c (14) | 10.336 | 8.834 | 19.222 | 90.00 | 119.17 | 90.00 | -996.526 eV | 0.17% | Download CIF |
| GAFF+MACE | P21/c (14) | 9.899 | 8.919 | 18.809 | 90.00 | 116.98 | 90.00 | -999.000 eV | 1.50% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 10.668 | 8.206 | 19.338 | 90.00 | 119.38 | 90.00 | -126113.521 kJ/mol | 1.75% | Download CIF |
| GAFF+UMA | P21/c (14) | 10.492 | 8.673 | 19.022 | 90.00 | 118.26 | 90.00 | -996.194 eV | 0.87% | 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.