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) | 6.044 | 25.760 | 9.607 | 90.00 | 116.93 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 6.217 | 21.982 | 10.021 | 90.00 | 113.24 | 90.00 | -860.820 eV | 3.98% | Download CIF |
| MACE-OFF | P21/c (14) | 5.929 | 25.264 | 9.595 | 90.00 | 116.72 | 90.00 | -99128.030 kJ/mol | 0.68% | Download CIF |
| UMA Best | P21/c (14) | 6.036 | 25.735 | 9.609 | 90.00 | 116.85 | 90.00 | -859.430 eV | 0.05% | Download CIF |
| GAFF+MACE | P21/c (14) | 5.016 | 29.348 | 9.242 | 90.00 | 115.16 | 90.00 | -859.746 eV | 5.95% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 5.214 | 27.975 | 9.441 | 90.00 | 115.48 | 90.00 | -99128.333 kJ/mol | 4.15% | Download CIF |
| GAFF+UMA | P21/c (14) | 5.210 | 28.631 | 9.472 | 90.00 | 112.60 | 90.00 | -859.339 eV | 4.79% | 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.