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) | 11.491 | 6.952 | 12.865 | 90.00 | 113.54 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 11.735 | 6.514 | 12.652 | 90.00 | 113.22 | 90.00 | -603.477 eV | 1.71% | Download CIF |
| MACE-OFF Best | P21/c (14) | 11.342 | 6.902 | 12.907 | 90.00 | 113.58 | 90.00 | -106056.296 kJ/mol | 0.40% | Download CIF |
| UMA | P21/c (14) | 11.620 | 7.015 | 13.022 | 90.00 | 113.68 | 90.00 | -598.800 eV | 0.55% | Download CIF |
| GAFF+MACE | P21/c (14) | 11.894 | 6.428 | 12.657 | 90.00 | 113.72 | 90.00 | -603.489 eV | 2.13% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 11.073 | 6.981 | 12.926 | 90.00 | 112.56 | 90.00 | -106056.286 kJ/mol | 0.84% | Download CIF |
| GAFF+UMA | P21/c (14) | 11.938 | 7.110 | 12.908 | 90.00 | 116.05 | 90.00 | -598.717 eV | 1.31% | 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.