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) | 11.805 | 8.222 | 27.838 | 90.00 | 111.31 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 11.754 | 8.211 | 27.808 | 90.00 | 111.04 | 90.00 | -1651.734 eV | 0.14% | Download CIF |
| MACE-OFF | P21/c (14) | 11.667 | 8.105 | 27.035 | 90.00 | 111.42 | 90.00 | -207063.798 kJ/mol | 0.92% | Download CIF |
| UMA Best | P21/c (14) | 11.808 | 8.223 | 27.843 | 90.00 | 111.30 | 90.00 | -1645.226 eV | 0.01% | Download CIF |
| GAFF+MACE | P21/c (14) | 11.628 | 8.140 | 27.956 | 90.00 | 109.75 | 90.00 | -1651.686 eV | 0.63% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 11.613 | 8.040 | 27.281 | 90.00 | 110.72 | 90.00 | -207063.683 kJ/mol | 1.03% | Download CIF |
| GAFF+UMA | P21/c (14) | 11.750 | 8.121 | 28.078 | 90.00 | 110.97 | 90.00 | -1645.009 eV | 0.46% | 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.