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) | 7.291 | 16.041 | 13.043 | 90.00 | 111.97 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 7.176 | 15.726 | 12.681 | 90.00 | 111.37 | 90.00 | -936.107 eV | 1.11% | Download CIF |
| MACE-OFF | P21/c (14) | 6.326 | 14.679 | 12.819 | 90.00 | 110.29 | 90.00 | -113252.881 kJ/mol | 4.06% | Download CIF |
| UMA Best | P21/c (14) | 7.290 | 16.043 | 13.047 | 90.00 | 111.98 | 90.00 | -932.258 eV | 0.01% | Download CIF |
| GAFF+MACE | P21/c (14) | 7.233 | 15.722 | 12.667 | 90.00 | 111.85 | 90.00 | -936.097 eV | 0.96% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 7.265 | 15.675 | 12.586 | 90.00 | 114.58 | 90.00 | -114188.437 kJ/mol | 1.26% | Download CIF |
| GAFF+UMA | P21/c (14) | 7.338 | 16.066 | 13.021 | 90.00 | 111.82 | 90.00 | -932.212 eV | 0.18% | 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.