Alternatives and similar repositories for NistChemData

Users that are interested in NistChemData are comparing it to the libraries listed below

• IvanChernyshov / NistChemPy
  Python API for NIST Chemistry WebBook
  ☆46Updated 4 months ago
• qcxms / QCxMS
  Quantum mechanic mass spectrometry calculation program
  ☆47Updated 3 months ago
• grimme-lab / QCxMS2
  Program package for the quantum mechanical calculation of EI mass spectra using automated reaction network exploration
  ☆21Updated 2 months ago
• usnistgov / COSMOSAC
  A Benchmark Implementation of COSMO-SAC
  ☆70Updated 5 months ago
• automatedchemistry / flowchem
  Flowchem is an application to simplify the control of instruments and devices commonly found in chemistry labs.
  ☆19Updated last month
• khoivan88 / pka_lookup
  Python script to lookup pKa values
  ☆26Updated 2 months ago
• ekwan / PyQuiver
  kinetic isotope effect prediction with Gaussian
  ☆16Updated 2 years ago
• ReactionMechanismGenerator / ARC
  ARC - Automatic Rate Calculator
  ☆46Updated 3 weeks ago
• GiovanniBussi / simplemd
  A simple Lennard-Jones molecular dynamics software
  ☆28Updated last year
• whitead / ternviz
  ☆11Updated last year
• IUPAC / Dissociation-Constants
  This repository includes pKa data obtained from measurements in aqueous solutions, digitized and curated from reference books published b…
  ☆73Updated 2 weeks ago
• m3g / Packmol.jl
  The future of Packmol
  ☆39Updated 5 months ago
• curieshicy / JRgui
  Python GUI program for a quick estimation of physicochemical properties of molecules.
  ☆44Updated 7 years ago
• IUPAC / WFChemCookbook
  The IUPAC WorldFAIR Cookbook for FAIR chemical data
  ☆27Updated 6 months ago
• TUHH-TVT / openCOSMO-RS_py
  ☆90Updated last month
• selimsami / qforce
  ☆61Updated 4 months ago
• simonmb / fragmentation_algorithm_paper
  Two algorithms to fragment molecules into specified molecular subunits (e.g. functional groups)
  ☆35Updated 3 years ago
• chemreps / chemreps
  Implementation of various machine learning representations for molecules
  ☆25Updated 3 years ago
• TUHH-TVT / openCOSMO-RS_conformer_pipeline
  ☆30Updated 8 months ago
• TheoChem-VU / PyFrag
  ☆21Updated last month
• theochem / gopt
  Python library for optimizing molecular structures and determining chemical reaction pathways.
  ☆17Updated last year
• RobinShannon / ChemDyME
  Automated reaction mechanism generator and general boxed molecular dynamics package for accelerated sampling in molecular dynamics simula…
  ☆16Updated 4 years ago
• csms-ethz / CombiFF
  CombiFF: automatized force-field optimization by the CSMS group at ETH Zürich
  ☆18Updated 3 years ago
• patonlab / pyQRC
  Quick Reaction Coordinate using Python
  ☆39Updated last year
• qcscine / swoose
  ☆14Updated last month
• cyllab / ccinput
  Computational Chemistry Input Generator
  ☆50Updated last month
• openforcefield / openff-evaluator
  A physical property evaluation toolkit from the Open Forcefield Consortium.
  ☆56Updated last week
• KingsburyLab / pyEQL
  A Python library for solution chemistry
  ☆70Updated this week
• TUHH-TVT / openCOSMO-RS_cpp
  ☆18Updated 8 months ago
• Edinburgh-Chemistry-Teaching / Data-driven-chemistry
  ☆34Updated 2 years ago