9 projects
nistchempy
Unofficial Python tools for querying NIST Chemistry WebBook pages and extracting molecular-property records
ilthermopy
Unofficial ILThermo 2.0 access and SMILES enrichment for ionic-liquid data workflows
pyvoro2
Python bindings for Voro++ with 2D/3D Voronoi and power/Laguerre tessellations, periodic topology utilities, and inverse power fitting.
atomref
Curated atomic reference data and transfer policies for geometry and structure-analysis algorithms.
pbcgraph
Translation-labeled periodic graphs on Z^d with exact component lattice invariants.
molcryst
Python package for manipulating molecular crystals
ctopo
Essential tools for analyzing the chemical space of metal complex ligands
filter-los-csd
CML tool filtering line-of-sights contacts
epic-mace
Python library and command-line tool for generation of 3D coordinates for complexes of d-/f-elements
