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) | 5.413 | 26.736 | 7.437 | 90.00 | 111.55 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 5.092 | 26.814 | 7.569 | 90.00 | 109.67 | 90.00 | -728.279 eV | 1.51% | Download CIF |
| MACE-OFF | P21/c (14) | 5.280 | 26.043 | 7.462 | 90.00 | 112.59 | 90.00 | -74890.181 kJ/mol | 0.99% | Download CIF |
| UMA Best | P21/c (14) | 5.420 | 26.773 | 7.450 | 90.00 | 111.56 | 90.00 | -725.465 eV | 0.08% | Download CIF |
| GAFF+MACE | P21/c (14) | 5.349 | 26.046 | 7.455 | 90.00 | 111.99 | 90.00 | -727.865 eV | 0.71% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 5.310 | 25.821 | 7.426 | 90.00 | 112.45 | 90.00 | -74890.170 kJ/mol | 0.99% | Download CIF |
| GAFF+UMA | P21/c (14) | 5.488 | 26.397 | 7.479 | 90.00 | 112.15 | 90.00 | -725.435 eV | 0.59% | 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.