Lukasz Mentel

awesome-python-chemistry. A curated list of Python packages related to chemistry

awesome-time-series. Resources for working with time series and sequence data

mendeleev. A python package for accessing various properties of elements, ions and isotopes in the periodic table of elements.

ase-espresso. ase interface for Quantum Espresso

chemtools. Python tools for quantum chemical calculations

batchcalculator. Batch Calculator for Zeolite synthesis

mendeleev-data. Data assets for mendeleev python package

panthera. Python package for computing thermochemical properties of molecules and solids in the anharmonic approximation.

colorcif. Render molecular structures from cif files with color coding by symmetry equivalent positions

Stanford-Machine-Learning-Course. machine learning course programming exercise

pydmft. Python utilities for running density matrix functional theory (DMFT) quantum chemical calculations.

mendeleevapp. Python

gamess-us-fortran-interface. Fortran interface for GAMESS(US) allowing for reading gamess files

dashplotter. A dash app to quickly plot stacked scatter plots from csv files

zefram. Python

TimeSynth. A Multipurpose Library for Synthetic Time Series Generation in Python

bmatrix. Python

zeolite-classification. visualization of zeolite framework classifications

asetools. ASETools is a set of convenience methods and scripts for running quantum chemicals calculations with the Atomistic Simualtion Environment.

jarvis. JARVIS-Tools: an open-source software package for data-driven atomistic materials design. Publications: https://scholar.google.com/citations?user=3w6ej94AAAAJ

causal-inference-in-python-code. Code for the Book Causal Inference in Python

visions. Type System for Data Analysis in Python

sktime. A unified framework for machine learning with time series

spark. Apache Spark - A unified analytics engine for large-scale data processing

django-timescaledb. A Django database backend and tooling for Timescaledb.

raspberrypi-projects. Random collection of raspberry pi projects

srbogrid. Space-Reduced Bond-Order grid for diatomics

xrd-to-heatmap. X-ray tomgraphy data transformation

vconstr. A suite of programs for reconstructing the exact Kohn-Sham potentials based on accurate densities.

lmmentel.github.io. homepage

rdkit. The official sources for the RDKit library

pycrumbs. Bits and bytes of Python from the Internet

deactivation-models. Catalyst deactivation and coke formation models

ase-jnb. jupyter notebooks with different viewers of ASE structures