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aqme

Automated Quantum Mechanical Environments (AQME) offers transparent and reproducible workflows available for Jupyter Notebooks and command lines, including: 1) RDKit- and CREST-based conformer generation, 2) QM input file creation, 3) post-processing of QM output files, 4) generation of xTB, DFT and RDKit descriptors. https://aqme.readthedocs.io

bestpractices

Things that you should (and should not) do in your Materials Informatics research.

cantera

Chemical kinetics, thermodynamics, and transport tool suite

combml_tutorials

Basic tutorials of supervised, unsupervised, and reinforcement learning

compoundscripts

Collection of 'compound scripts' for use with the ORCA quantum chemistry software

conda-rdkit

Conda build recipe for the rdkit

fastai

The fastai deep learning library

frhodo

Simulate experimental data and optimize chemical kinetics mechanisms with this GUI-based application

gaul-hdad

Machine learning method for predicting molecular properties

jsr-experiment-codes

Contains jet-stirred reactor codes for pre-processing experiment conditions, post-processing data, and performing uncertainty analysis.

machine-learning-energetic-molecules-notebooks

Python Jupyter Notebooks to reproduce the results in our paper, "Applying machine learning techniques to predict the properties of energetic materials"

mast-ml

MAterials Simulation Toolkit for Machine Learning (MAST-ML)

mess

Master Equation system solver for determining (P,T)-dependent phenomenological rate constants

mmltoolkit

Molecular machine learning toolkit

mordred

a molecular descriptor calculator

naphtha-mixtures

Machine learning method for predicting physicochemical properties of light oil fraction

openmolcas

The official OpenMolcas repository is at https://gitlab.com/Molcas/OpenMolcas, this is only a mirror. OpenMolcas is a quantum chemistry software package. The key feature of OpenMolcas is the multiconfigurational approach to the electronic structure.

padelpy

A Python wrapper for PaDEL-Descriptor software

pycbh

pycsp

A collection of tools based on Computational Singular Perturbation for the analysis of chemically reacting systems

rc-ch3o2-c0-c4

rdkit

The official sources for the RDKit library

stanshock

1-D shock tube solver

tdoc

Automated thermdyamic data generation

tensorcircuit

Tensor network based quantum software framework for the NISQ era