Alternatives and similar repositories for NistChemPy

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

• usnistgov / COSMOSAC
  A Benchmark Implementation of COSMO-SAC
  ☆75Updated 7 months ago
• ReactionMechanismGenerator / ARC
  ARC - Automatic Rate Calculator
  ☆48Updated this week
• ReactionMechanismGenerator / RMG-database
  The database of chemical parameters used with Reaction Mechanism Generator
  ☆120Updated last week
• curieshicy / JRgui
  Python GUI program for a quick estimation of physicochemical properties of molecules.
  ☆44Updated 7 years ago
• IUPAC / Dissociation-Constants
  This repository includes pKa data obtained from measurements in aqueous solutions, digitized and curated from reference books published b…
  ☆82Updated 2 months ago
• TUHH-TVT / openCOSMO-RS_py
  ☆95Updated 3 months ago
• IvanChernyshov / NistChemData
  A repository for physico-chemical data extracted from the NIST Chemistry WebBook
  ☆15Updated 6 months ago
• TUHH-TVT / openCOSMO-RS_conformer_pipeline
  ☆30Updated 2 months ago
• zadorlab / KinBot
  Automated reaction pathway search for gas-phase molecules
  ☆60Updated 3 months ago
• gustavochm / sgtpy
  ☆44Updated 2 months ago
• lvpp / sigma
  LVPP sigma-profile database + COSMO-SAC parametrizations
  ☆71Updated 3 months ago
• IUPAC / WFChemCookbook
  The IUPAC WorldFAIR Cookbook for FAIR chemical data
  ☆28Updated 2 weeks ago
• usnistgov / pyPRISM
  A framework for conducting polymer reference interaction site model (PRISM) calculations
  ☆45Updated 3 weeks ago
• SSAGESproject / SSAGES
  Software Suite for Advanced General Ensemble Simulations
  ☆90Updated 2 years ago
• cyllab / ccinput
  Computational Chemistry Input Generator
  ☆50Updated 4 months ago
• cyllab / CalcUS
  Quantum Chemistry Web Platform
  ☆71Updated 2 months ago
• GOMC-WSU / GOMC
  GOMC - GPU Optimized Monte Carlo is a parallel molecular simulation code designed for high-performance simulation of large systems
  ☆85Updated 2 months ago
• TUHH-TVT / openCOSMO-RS_cpp
  ☆20Updated 3 weeks ago
• selimsami / qforce
  ☆62Updated 7 months ago
• polysimtools / pysimm
  python simulation interface for molecular modeling
  ☆103Updated 3 years ago
• pauliacomi / pyGAPS
  A framework for processing adsorption data and isotherm fitting
  ☆84Updated 11 months ago
• dmorse / pscfpp
  Polymer Self-Consistent Field Theory (C++/CUDA version)
  ☆40Updated this week
• shirtsgroup / physical_validation
  Physical validation of molecular simulations
  ☆57Updated last month
• GOMC-WSU / py-MCMD
  This python code creates hybrid MD/MC (NAMD/GOMC) simulations for the NVT, NPT, GCMC, and GEMC-NVT ensembles
  ☆46Updated 3 weeks ago
• automatedchemistry / flowchem
  Flowchem is an application to simplify the control of instruments and devices commonly found in chemistry labs.
  ☆19Updated last week
• jag1g13 / pycgtool
  Generate coarse-grained molecular dynamics models from atomistic trajectories.
  ☆65Updated 2 months ago
• ekwan / PyQuiver
  kinetic isotope effect prediction with Gaussian
  ☆17Updated 2 years ago
• pyiron / pyiron_atomistics
  pyiron_atomistics - an integrated development environment (IDE) for atomistic simulation in computational materials science.
  ☆47Updated this week
• z-gong / openmm-velocityVerlet
  OpenMM plugin for simulating electrochemical systems
  ☆21Updated last year
• manassharma07 / PyFock
  An efficient and fully parallelized pure python DFT code with GPU acceleration
  ☆56Updated this week