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) | 4.687 | 18.427 | 14.720 | 90.00 | 90.50 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 4.714 | 18.473 | 14.775 | 90.00 | 92.80 | 90.00 | -878.391 eV | 0.41% | Download CIF |
| MACE-OFF Best | P21/c (14) | 4.690 | 18.446 | 14.698 | 90.00 | 90.62 | 90.00 | -119424.595 kJ/mol | 0.06% | Download CIF |
| UMA | P21/c (14) | 4.726 | 18.525 | 14.795 | 90.00 | 90.53 | 90.00 | -873.369 eV | 0.31% | Download CIF |
| GAFF+MACE | P21/c (14) | 4.326 | 19.443 | 15.393 | 90.00 | 96.33 | 90.00 | -878.199 eV | 3.50% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 4.590 | 19.794 | 14.375 | 90.00 | 90.12 | 90.00 | -119424.216 kJ/mol | 2.01% | Download CIF |
| GAFF+UMA | P21/c (14) | 4.635 | 19.936 | 14.504 | 90.00 | 90.56 | 90.00 | -872.732 eV | 1.80% | 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.