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) | 8.019 | 7.393 | 22.714 | 90.00 | 92.99 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 7.961 | 7.224 | 22.541 | 90.00 | 94.11 | 90.00 | -939.049 eV | 0.73% | Download CIF |
| MACE-OFF | P21/c (14) | 7.636 | 7.412 | 21.895 | 90.00 | 90.49 | 90.00 | -107852.363 kJ/mol | 1.67% | Download CIF |
| UMA Best | P21/c (14) | 7.880 | 7.313 | 22.726 | 90.00 | 92.09 | 90.00 | -934.435 eV | 0.56% | Download CIF |
| GAFF+MACE | P21/c (14) | 8.244 | 7.103 | 22.093 | 90.00 | 93.33 | 90.00 | -939.044 eV | 1.61% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 8.067 | 7.402 | 20.745 | 90.00 | 92.08 | 90.00 | -107852.366 kJ/mol | 1.65% | Download CIF |
| GAFF+UMA | P21/c (14) | 8.186 | 7.311 | 21.750 | 90.00 | 90.48 | 90.00 | -934.400 eV | 1.47% | 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.