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) | 5.133 | 35.283 | 7.946 | 90.00 | 118.27 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 5.364 | 34.384 | 7.758 | 90.00 | 118.75 | 90.00 | -866.104 eV | 1.61% | Download CIF |
| MACE-OFF Best | P21/c (14) | 5.066 | 34.956 | 7.946 | 90.00 | 118.31 | 90.00 | -99550.232 kJ/mol | 0.38% | Download CIF |
| UMA | P21/c (14) | 5.087 | 36.055 | 7.912 | 90.00 | 118.22 | 90.00 | -861.967 eV | 0.59% | Download CIF |
| GAFF+MACE | P21/c (14) | 5.509 | 33.689 | 7.787 | 90.00 | 119.60 | 90.00 | -866.075 eV | 2.43% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 5.406 | 33.311 | 7.914 | 90.00 | 120.00 | 90.00 | -99550.093 kJ/mol | 2.05% | Download CIF |
| GAFF+UMA | P21/c (14) | 5.421 | 34.430 | 7.858 | 90.00 | 119.22 | 90.00 | -861.750 eV | 1.61% | 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.