Joaver

Joaver's Stars

• qcscine/chemoton

  Language:Python404

• SUNCAT-Center/CatHub

  Python API for the Surface Reactions database on Catalysis-Hub.org, used for querying and uploading data.

  Language:Python2513

• OpenChemistry/avogenerators

  Python input file generators for Avogadro 2

  Language:Python1116

• sustainable-processes/protodeboronation-prediction

  Algorithmic prediction of protodeboronation rate with pH (published!)

  Language:Jupyter Notebook7

• conda-forge/scine-chemoton-feedstock

  A conda-smithy repository for scine-chemoton.

  22

• hdnels/gaussian-output

  Scripts for extracting and analyzing the output from DFT calculations in Gaussian

  Language:Python2

• wangmenghao/GaussianToolkit

  A versatile toolkit to extract DFT calculation data from Gaussian output file. May support more softwares in the future

  Language:Python1

• polyluxus/tools-for-g16.bash

  A collection of tools for the help with Gaussian 16.

  Language:Shell288

• sanha0213/ValleyRidge

  Codes from Rapid Route-Finding for Bifurcating Organic Reactions publication [S. Lee and J. M. Goodman, J. Am. Chem. Soc., 2020, 142, 9210–9219]

  Language:Python5

• Ayeshmadu/QM40_dataset_for_ML

  QM40 is a QMx type of dataset which includes 150K molecules optimized from B3LYP/6-31G(2df,p) level of theory in the Gaussian16 with QM parameters, optimized coordinates, Mulliken charges and Local vibrational mode parameters as a quantitative measurer of the bond strengths.

  Language:Python131

• dankuai/Gaussian_scripts

  Scripts for preparing input and postprocessing output files from Gaussian09/Gaussian16 calculations

  Language:Python2

• chimie-paristech-CTM/AutomatedReactionsMetaMD

  1

• kyunghoonlee777/pyMCD

  python code for Multi-Coordinate Driving (MCD) method

  Language:Python82

• panwarp/PyL3dMD

  PyL3dMD: Python LAMMPS 3D Molecular Descriptors Package

  Language:Python228

• jkwang93/MCMG

  MCMG_V1

  Language:Python6925

• CopyTranslator/CopyTranslator

  Foreign language reading and translation assistant based on copy and translate.

  Language:TypeScript17.1k1.9k