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) | 5.809 | 18.173 | 12.272 | 90.00 | 111.03 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 6.332 | 16.716 | 12.468 | 90.00 | 116.24 | 90.00 | -810.322 eV | 3.59% | Download CIF |
| MACE-OFF | P21/c (14) | 5.226 | 18.115 | 11.887 | 90.00 | 109.77 | 90.00 | -79149.277 kJ/mol | 2.37% | Download CIF |
| UMA | P21/c (14) | 5.722 | 17.959 | 12.106 | 90.00 | 111.37 | 90.00 | -807.554 eV | 0.70% | Download CIF |
| GAFF+MACE Best | P21/c (14) | 5.813 | 18.020 | 12.104 | 90.00 | 112.19 | 90.00 | -810.110 eV | 0.49% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 5.278 | 18.166 | 11.931 | 90.00 | 110.54 | 90.00 | -79149.232 kJ/mol | 2.04% | Download CIF |
| GAFF+UMA | P21/c (14) | 5.644 | 18.393 | 11.946 | 90.00 | 111.31 | 90.00 | -807.474 eV | 1.14% | 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.