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) | 3.749 | 20.888 | 7.098 | 90.00 | 96.26 | 90.00 | - | - | Download CIF |
| MACE Best | P21/c (14) | 3.749 | 20.888 | 7.098 | 90.00 | 96.26 | 90.00 | - | 0.00% | Download CIF |
| MACE-OFF | P21/c (14) | 3.729 | 19.938 | 7.232 | 90.00 | 98.51 | 90.00 | -53056.653 kJ/mol | 1.37% | Download CIF |
| UMA | P21/c (14) | 3.816 | 20.807 | 7.133 | 90.00 | 96.31 | 90.00 | -391.401 eV | 0.45% | Download CIF |
| GAFF+MACE | P21/c (14) | 3.749 | 20.888 | 7.098 | 90.00 | 96.26 | 90.00 | - | 0.00% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 3.676 | 21.366 | 6.941 | 90.00 | 92.49 | 90.00 | -53056.434 kJ/mol | 1.43% | Download CIF |
| GAFF+UMA | P21/c (14) | 3.857 | 21.201 | 6.928 | 90.00 | 93.17 | 90.00 | -391.386 eV | 1.42% | 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.