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) | 13.935 | 5.170 | 17.212 | 90.00 | 106.60 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 13.569 | 5.234 | 17.259 | 90.00 | 106.49 | 90.00 | -799.772 eV | 0.70% | Download CIF |
| MACE-OFF | P21/c (14) | 13.506 | 4.975 | 16.764 | 90.00 | 107.14 | 90.00 | -87204.587 kJ/mol | 1.62% | Download CIF |
| UMA Best | P21/c (14) | 13.907 | 5.158 | 17.194 | 90.00 | 106.64 | 90.00 | -795.928 eV | 0.09% | Download CIF |
| GAFF+MACE | P21/c (14) | 13.383 | 5.372 | 17.014 | 90.00 | 99.65 | 90.00 | -799.557 eV | 2.15% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 13.353 | 5.026 | 16.885 | 90.00 | 102.00 | 90.00 | -87204.445 kJ/mol | 1.90% | Download CIF |
| GAFF+UMA | P21/c (14) | 13.805 | 5.413 | 16.761 | 90.00 | 98.47 | 90.00 | -795.623 eV | 2.13% | 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.