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) | 5.874 | 21.077 | 6.765 | 90.00 | 124.12 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 5.723 | 20.947 | 6.433 | 90.00 | 123.22 | 90.00 | -468.430 eV | 1.43% | Download CIF |
| MACE-OFF | P21/c (14) | 5.695 | 20.802 | 6.482 | 90.00 | 124.22 | 90.00 | -41637.242 kJ/mol | 1.43% | Download CIF |
| UMA Best | P21/c (14) | 5.877 | 21.097 | 6.768 | 90.00 | 124.11 | 90.00 | -465.971 eV | 0.03% | Download CIF |
| GAFF+MACE | P21/c (14) | 5.734 | 20.740 | 6.449 | 90.00 | 123.26 | 90.00 | -468.422 eV | 1.52% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 5.663 | 20.545 | 6.410 | 90.00 | 124.19 | 90.00 | -41637.296 kJ/mol | 1.90% | Download CIF |
| GAFF+UMA | P21/c (14) | 5.816 | 20.851 | 6.702 | 90.00 | 124.32 | 90.00 | -465.884 eV | 0.52% | 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.