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3d-mil-qssr

aaron

AARON (An Automated Reaction Optimizer for New catalysts) automates DFT optimizations of TS structures for asymmetric catalytic reactions.

aarontools-docs

AaronTools documentation

aarontools.py

Python tools for automating routine tasks encountered when running quantum chemistry computations.

aimnet2

aipes

AIPES is a library that combines the subroutines provided by the atomic simulation environment (ASE), such as the dimer method, nudged elastic band (NEB), molecular dynamics (MD), and global optimization (GO), with machine learning techniques. The key idea is to predict the potential energy surface (PES) with machine learning based calculator train

aizynthfinder

A tool for retrosynthetic planning

amk_tools

Generation of visualization dashboards for reaction networks in AutoMeKin, including networks, energies, molecular models and profiles, based in Bokeh

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

aqml

Amons-based quantum machine learning for quantum chemistry

ard_gsm

Automated reaction discovery and dataset generation with the growing string method

autode

automated reaction profile generation

autodias

autoDIAS: a python tool for an automated Distortion/Interaction Activation Strain Analysis

automekin

Automated discovery of reaction Mechanisms and Kinetics

awesome-equivariant-network

Paper list for equivariant neural network

b2r2-reaction-rep

casp-and-dataset-performance

Source code and documentation of a computer assisted synthesis planning (CASP) tool used for the analysis of reaction datasets.

catmap

Catalyst Micro-kinetic Analysis Package for automated creation of micro-kinetic models used in catalyst screening

cgrtools

CGRs, molecules and reactions manipulation

chemoton

chemprop

Message Passing Neural Networks for Molecule Property Prediction

chemspax

A Python tool for local chemical space exploration of any structure based on their 3D geometry

collection_of_frequency_scale_factors

A collection of frequency scale factors from various sources.

cosmosac

A Benchmark Implementation of COSMO-SAC

cp2k-grrm

cs_ccme_posts

公众号推送备份

drfp

An NLP-inspired chemical reaction fingerprint based on basic set arithmetic.

e3nn

A modular framework for neural networks with Euclidean symmetry

edgegat

graph neural network layer for Deep Graph Library with pytorch backend

egret