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) | 17.891 | 5.529 | 20.497 | 90.00 | 92.69 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 17.954 | 5.653 | 19.373 | 90.00 | 100.31 | 90.00 | -1345.916 eV | 2.05% | Download CIF |
| MACE-OFF | P21/c (14) | 16.910 | 5.579 | 19.576 | 90.00 | 98.12 | 90.00 | -141581.972 kJ/mol | 2.32% | Download CIF |
| UMA Best | P21/c (14) | 17.810 | 5.557 | 20.413 | 90.00 | 93.15 | 90.00 | -1341.888 eV | 0.27% | Download CIF |
| GAFF+MACE | P21/c (14) | 18.215 | 5.696 | 19.193 | 90.00 | 101.38 | 90.00 | -1345.967 eV | 2.67% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 17.896 | 5.439 | 19.550 | 90.00 | 102.36 | 90.00 | -141581.980 kJ/mol | 1.94% | Download CIF |
| GAFF+UMA | P21/c (14) | 18.511 | 5.530 | 19.412 | 90.00 | 101.76 | 90.00 | -1341.895 eV | 2.31% | 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.