Alternatives and similar repositories for nmrsim

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

• SCM-NV / PLAMS
  Python Library for Automating Molecular Simulations
  ☆88Updated this week
• kthpanor / echem
  eChem: Jupyter book on theoretical chemistry
  ☆111Updated 3 months ago
• Psi4Education / psi4education
  Psi4Education Labs Public Repository. If you are submitting a new lab, please submit it to the psi4education-instructor repo.
  ☆55Updated 3 years ago
• fevangelista / Course-QuantumChemistryLab
  Course material for an undergraduate quantum chemistry lab class
  ☆53Updated last year
• degiacom / assemble
  a tool for creating Molecular Dynamics-ready models of polymeric systems
  ☆23Updated 6 years ago
• nutjunkie / IQmol
  IQmol is an open source molecular editor and visualization package
  ☆108Updated 3 years ago
• cyllab / CalcUS
  Quantum Chemistry Web Platform
  ☆71Updated 2 months ago
• TUHH-TVT / openCOSMO-RS_py
  ☆93Updated 3 months ago
• selimsami / qforce
  ☆61Updated 6 months ago
• zorkzou / Molden2AIM
  Molden2AIM is a utility program which can be used to create AIM-WFN, AIM-WFX, and NBO-47 files from a Molden file.
  ☆59Updated 6 months ago
• orbkit / orbkit
  A Toolbox for Post-Processing Quantum Chemical Wavefunction Data
  ☆99Updated 4 years ago
• MDAnalysis / MDAPackmol
  MDAnalysis wrapper around Packmol
  ☆37Updated 2 years ago
• supramolecular-toolkit / stk
  Mirror of https://github.com/lukasturcani/stk - please file issues / fork / star that repo.
  ☆21Updated 3 years ago
• JoshuaSBrown / QC_Tools
  This small repository provides functionality for calculating the charge transfer integrals between two molecules.
  ☆33Updated 2 years ago
• bio-phys / pydiffusion
  Analyse Rotational Diffusion Tensor from MD Simulations
  ☆22Updated last year
• ORCAQuantumChemistry / CompoundScripts
  Collection of 'compound scripts' for use with the ORCA quantum chemistry software
  ☆101Updated 3 months ago
• chrisjsewell / PyGauss
  An interactive tool for supporting the lifecycle of a computational molecular chemistry investigation
  ☆26Updated 3 years ago
• patonlab / GoodVibes
  Calculate quasi-harmonic free energies from Gaussian output files with temperature and other corrections
  ☆153Updated 2 months ago
• theochem / iodata
  Python library for reading, writing, and converting computational chemistry file formats and generating input files.
  ☆158Updated this week
• NMRPy / nmrpy
  A Python module for processing NMR spectra.
  ☆36Updated last month
• MDAnalysis / solvation-analysis
  A comprehensive tool for analyzing liquid solvation structure.
  ☆54Updated 2 months ago
• wojdyr / debyer
  Debye's scattering equation & other analysis of atomistic models.
  ☆58Updated 3 weeks ago
• polysimtools / pysimm
  python simulation interface for molecular modeling
  ☆103Updated 3 years ago
• mosdef-hub / mosdef_tutorials
  A set of tutorials to introduce new users to the MoSDeF (Molecular Simulation Design Framework) toolkit
  ☆28Updated last year
• robashaw / geomConvert
  A python utility to convert between XYZ and Z-matrix geometries.
  ☆42Updated 3 years ago
• grimme-lab / xtb-python
  Python API for the extended tight binding program package
  ☆123Updated last year
• QChASM / AaronTools.py
  Python tools for automating routine tasks encountered when running quantum chemistry computations.
  ☆55Updated this week
• MaginnGroup / Cassandra
  Cassandra is a Monte Carlo package to conduct atomistic simulations.
  ☆50Updated 3 months ago
• grimme-lab / std2
  std2 program for computing excited states and response functions via simplified TD-DFT methods (sTDA, sTD-DFT, SF-sTD-DFT, XsTDA, XsTD-DF…
  ☆51Updated 3 months ago
• faccts / opi
  ORCA Python Interface
  ☆114Updated last week