lqcata,github

aenet

Atomic interaction potentials based on artificial neural networks

ase

Qsnake package for ASE

cgcnn

Crystal graph convolutional neural networks for predicting material properties.

chemml

ChemML is a machine learning and informatics program suite for the chemical and materials sciences.

chemreps

Implementation of various machine learning representations for molecules

coulomb-matrix

A tool to generate Coulomb matrices from molecules formatted in SMILES.

coulomb_matrix

A Python based code to construct a Sorted Coulomb matrix from Smile strings (CSV input) of molecules . An optional scikit-learn is invoked at the end of the script to classify molecules using SVM.

critic2

Analysis of quantum chemical interactions in molecules and solids.

dftd4

A Generally Applicable Atomic-Charge Dependent London Dispersion Correction

dire2cart

This script is used for converting POSCAR from Direct coordinations into Cartesian Coordinations

dscribe

DScribe is a python package for creating machine learning descriptors for atomistic systems.

eulerangles

simplify the handling of large sets of Euler angles in Python

machine-learning-book

Code Repository for Machine Learning with PyTorch and Scikit-Learn

n2p2

n2p2 - A Neural Network Potential Package

pyfdmnes

python wrapper for fdmnes data input/output

pyfitit

Python implementation of FitIt software to fit X-ray absorption near edge structure (XANES) extended with additional features.

pyxas

GUI for 2D XANES fitting

rexgen_direct

Template-free prediction of organic reaction outcomes

rst2pdf

Use a text editor. Make a PDF.

trixs

Toyota Research Institute X-ray Spectroscopy. Tools for machine learning of XANES.

xanes

A practical guide on how to use FDMNES software to do XANES

xyz2mol

Converts and xyz file to an RDKit mol object

xyz2poscar

This script converts the xyz format files into POSCAR for VASP calculation

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