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) | 7.493 | 8.038 | 22.941 | 90.00 | 107.11 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 7.514 | 7.562 | 22.349 | 90.00 | 105.32 | 90.00 | -904.180 eV | 1.63% | Download CIF |
| MACE-OFF | P21/c (14) | 7.290 | 7.950 | 22.537 | 90.00 | 108.83 | 90.00 | -89476.859 kJ/mol | 1.09% | Download CIF |
| UMA Best | P21/c (14) | 7.423 | 7.947 | 22.825 | 90.00 | 107.03 | 90.00 | -900.535 eV | 0.44% | Download CIF |
| GAFF+MACE | P21/c (14) | 7.458 | 7.465 | 22.764 | 90.00 | 104.60 | 90.00 | -904.176 eV | 1.63% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 7.242 | 8.061 | 22.068 | 90.00 | 109.11 | 90.00 | -89476.926 kJ/mol | 1.43% | Download CIF |
| GAFF+UMA | P21/c (14) | 7.453 | 7.452 | 23.760 | 90.00 | 105.24 | 90.00 | -900.456 eV | 2.07% | 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.