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) | 14.099 | 10.935 | 16.351 | 90.00 | 115.20 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 13.900 | 11.107 | 15.145 | 90.00 | 113.77 | 90.00 | -1479.535 eV | 1.86% | Download CIF |
| MACE-OFF | P21/c (14) | 13.824 | 10.714 | 16.019 | 90.00 | 114.93 | 90.00 | -160080.642 kJ/mol | 1.03% | Download CIF |
| UMA Best | P21/c (14) | 13.994 | 10.927 | 16.258 | 90.00 | 115.11 | 90.00 | -1477.168 eV | 0.24% | Download CIF |
| GAFF+MACE | P21/c (14) | 13.982 | 11.044 | 15.190 | 90.00 | 114.20 | 90.00 | -1479.507 eV | 1.58% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 13.897 | 10.692 | 16.010 | 90.00 | 115.19 | 90.00 | -160080.624 kJ/mol | 0.96% | Download CIF |
| GAFF+UMA | P21/c (14) | 13.998 | 10.815 | 16.153 | 90.00 | 115.09 | 90.00 | -1477.189 eV | 0.52% | 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.