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) | 7.585 | 21.869 | 10.632 | 90.00 | 102.56 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 7.362 | 21.497 | 10.289 | 90.00 | 102.40 | 90.00 | -1015.462 eV | 1.33% | Download CIF |
| MACE-OFF | P21/c (14) | 7.537 | 21.685 | 10.532 | 90.00 | 102.06 | 90.00 | -196028.973 kJ/mol | 0.45% | Download CIF |
| UMA Best | P21/c (14) | 7.591 | 21.980 | 10.774 | 90.00 | 102.50 | 90.00 | -1010.750 eV | 0.33% | Download CIF |
| GAFF+MACE | P21/c (14) | 7.714 | 21.538 | 10.277 | 90.00 | 96.68 | 90.00 | -1015.926 eV | 1.64% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 7.554 | 21.782 | 10.464 | 90.00 | 101.22 | 90.00 | -196029.067 kJ/mol | 0.52% | Download CIF |
| GAFF+UMA | P21/c (14) | 7.748 | 22.400 | 10.360 | 90.00 | 101.75 | 90.00 | -1010.548 eV | 1.27% | 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.