lmmentel/lmmentel.github.io

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lmmentel/lmmentel.github.io

lmmentel

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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.

Jupyter Notebook

chemtools

Python tools for quantum chemical calculations

batchcalculator

Batch Calculator for Zeolite synthesis

panthera

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

pydmft

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

mendeleevapp

bmatrix

gamess-us-fortran-interface

Fortran interface for GAMESS(US) allowing for reading gamess files

raspberrypi-projects

Random collection of raspberry pi projects

dashplotter

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

zeolite-classification

visualization of zeolite framework classifications

Jupyter Notebook

xrd-to-heatmap

X-ray tomgraphy data transformation

Jupyter Notebook

ase-jnb

jupyter notebooks with different viewers of ASE structures

Jupyter Notebook

srbogrid

Space-Reduced Bond-Order grid for diatomics

Jupyter Notebook

deactivation-models

Catalyst deactivation and coke formation models

zefram

vconstr

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