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) | 15.383 | 15.424 | 17.026 | 90.00 | 109.31 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 14.913 | 15.699 | 16.839 | 90.00 | 108.09 | 90.00 | -2539.816 eV | 1.10% | Download CIF |
| MACE-OFF | P21/c (14) | 15.229 | 15.412 | 16.779 | 90.00 | 109.10 | 90.00 | -298736.509 kJ/mol | 0.44% | Download CIF |
| UMA Best | P21/c (14) | 15.386 | 15.427 | 17.029 | 90.00 | 109.31 | 90.00 | -2528.306 eV | 0.01% | Download CIF |
| GAFF+MACE | P21/c (14) | 14.715 | 16.015 | 16.617 | 90.00 | 102.37 | 90.00 | -2540.348 eV | 2.41% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 15.188 | 15.505 | 16.793 | 90.00 | 109.50 | 90.00 | -298736.517 kJ/mol | 0.54% | Download CIF |
| GAFF+UMA | P21/c (14) | 15.422 | 15.662 | 17.090 | 90.00 | 109.71 | 90.00 | -2527.832 eV | 0.40% | 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.