FBTK: Forblaze ToolKit
High-performance Python library for molecular simulation featuring rapid initial packing, ASE integration, and parallel-processed trajectory analysis powered by Rust
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pip install fbtk 🚀 Intelligent Builder
Supports 3D coordinates from SMILES, high-density packing, and polymer synthesis. Features built-in structural relaxation via the FIRE algorithm.
🔍 Advanced Analysis
Parallelized RDF, MSD, and Neighbor List searches using Rust/Rayon. Analyze trajectories with tens of thousands of steps in an instant.
📏 Robust Physics
Strict handling of Triclinic cells, Periodic Boundary Conditions (PBC), and Minimum Image Convention (MIC). Seamlessly converts to/from ASE.
Usage Example
import fbtk
# 1. Fast System Building
builder = fbtk.Builder(density=0.8)
builder.add_molecule_smiles("ethanol", count=50, smiles="CCO")
system = builder.build()
# 2. Structural Relaxation (FIRE)
system.relax(steps=500)
# 3. Export to ASE Atoms
atoms = system.to_ase()