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) | 5.757 | 10.120 | 7.084 | 90.00 | 98.40 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 6.780 | 11.244 | 7.220 | 90.00 | 105.78 | 90.00 | -186.897 eV | 5.81% | Download CIF |
| MACE-OFF | P21/c (14) | 4.314 | 9.379 | 7.133 | 90.00 | 90.28 | 90.00 | -40727.955 kJ/mol | 6.26% | Download CIF |
| UMA Best | P21/c (14) | 5.789 | 10.185 | 7.116 | 90.00 | 98.48 | 90.00 | -277.540 eV | 0.28% | Download CIF |
| GAFF+MACE | P21/c (14) | 5.606 | 10.132 | 7.023 | 90.00 | 99.72 | 90.00 | -277.848 eV | 0.73% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 6.067 | 10.456 | 7.080 | 90.00 | 99.24 | 90.00 | -41015.416 kJ/mol | 1.54% | Download CIF |
| GAFF+UMA | P21/c (14) | 5.817 | 10.121 | 7.162 | 90.00 | 99.15 | 90.00 | -277.481 eV | 0.43% | 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.