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) | 7.435 | 9.953 | 8.412 | 90.00 | 115.09 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 7.336 | 9.483 | 8.176 | 90.00 | 112.33 | 90.00 | -364.319 eV | 1.73% | Download CIF |
| MACE-OFF | P21/c (14) | 7.177 | 9.763 | 7.591 | 90.00 | 110.37 | 90.00 | -47185.804 kJ/mol | 2.96% | Download CIF |
| UMA Best | P21/c (14) | 7.392 | 10.015 | 8.421 | 90.00 | 114.41 | 90.00 | -362.934 eV | 0.28% | Download CIF |
| GAFF+MACE | P21/c (14) | 7.160 | 9.744 | 8.217 | 90.00 | 114.24 | 90.00 | -364.043 eV | 1.43% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 6.935 | 9.814 | 7.781 | 90.00 | 111.21 | 90.00 | -47185.716 kJ/mol | 2.96% | Download CIF |
| GAFF+UMA | P21/c (14) | 7.005 | 10.010 | 8.170 | 90.00 | 113.99 | 90.00 | -362.876 eV | 1.64% | 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.