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) | 9.018 | 23.409 | 20.265 | 90.00 | 102.73 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 9.015 | 23.409 | 20.241 | 90.00 | 102.60 | 90.00 | -2629.948 eV | 0.04% | Download CIF |
| MACE-OFF | P21/c (14) | 8.900 | 23.106 | 19.847 | 90.00 | 103.44 | 90.00 | -286708.933 kJ/mol | 0.84% | Download CIF |
| UMA Best | P21/c (14) | 9.019 | 23.414 | 20.269 | 90.00 | 102.74 | 90.00 | -2620.059 eV | 0.01% | Download CIF |
| GAFF+MACE | P21/c (14) | 9.040 | 23.696 | 19.623 | 90.00 | 99.77 | 90.00 | -2630.046 eV | 1.05% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 8.935 | 23.271 | 19.395 | 90.00 | 102.72 | 90.00 | -286708.837 kJ/mol | 0.97% | Download CIF |
| GAFF+UMA | P21/c (14) | 8.982 | 23.709 | 19.713 | 90.00 | 101.26 | 90.00 | -2619.377 eV | 0.87% | 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.