12 projects
ilthermopy
Unofficial Python client for ILThermo 2.0 with SMILES-enriched ionic-liquid data for cheminformatics, thermodynamics, and ML workflows
symops
Exact algebra, periodic geometry, and symmetry-element attribution for 3D crystallographic operations
cheminfer
Chemical perception and chemical-state inference from molecular and periodic atomic geometries.
molcryst
Python package for manipulating molecular crystals
pbcgraph
Translation-labeled periodic graphs on Z^d with exact component lattice invariants.
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, proatomic densities, and transfer policies for structure algorithms.
atomref-proatoms
Reproducible spherical proatomic radial density datasets and generator.
nistchempy
Unofficial Python tools for querying NIST Chemistry WebBook pages and extracting molecular-property records
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
