Alternatives and similar repositories for nmrsim:

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

• NMRPy / nmrpy
  A Python module for processing NMR spectra.
  ☆25Updated last month
• Psi4Education / psi4education
  Psi4Education Labs Public Repository. If you are submitting a new lab, please submit it to the psi4education-instructor repo.
  ☆50Updated 3 years ago
• kthpanor / echem
  eChem: Jupyter book on theoretical chemistry
  ☆98Updated this week
• SCM-NV / PLAMS
  Python Library for Automating Molecular Simulations
  ☆73Updated this week
• robashaw / geomConvert
  A python utility to convert between XYZ and Z-matrix geometries.
  ☆41Updated 2 years ago
• Ianiusha / Uselfuls_Scripts
  python scripts useful to users of computational chemistry software
  ☆41Updated 2 years ago
• selimsami / qforce
  ☆58Updated last week
• ORCAQuantumChemistry / CompoundScripts
  Collection of 'compound scripts' for use with the ORCA quantum chemistry software
  ☆74Updated last month
• fevangelista / Course-QuantumChemistryLab
  Course material for an undergraduate quantum chemistry lab class
  ☆50Updated 7 months ago
• TUHH-TVT / openCOSMO-RS_py
  ☆67Updated 2 weeks ago
• deepanshs / mrsimulator
  A fast solid-state NMR spectrum simulation and analysis library.
  ☆37Updated last month
• radi0sus / orca_uv
  Plots absorption spectra from from ORCA output files
  ☆19Updated 6 months ago
• bio-phys / pydiffusion
  Analyse Rotational Diffusion Tensor from MD Simulations
  ☆17Updated 5 months ago
• supramolecular-toolkit / stk
  Mirror of https://github.com/lukasturcani/stk - please file issues / fork / star that repo.
  ☆21Updated 2 years ago
• AI-multimodal / Lightshow
  A one-stop-shop for handling data in computational spectroscopy
  ☆16Updated last month
• JoshuaSBrown / QC_Tools
  This small repository provides functionality for calculating the charge transfer integrals between two molecules.
  ☆31Updated last year
• degiacom / assemble
  a tool for creating Molecular Dynamics-ready models of polymeric systems
  ☆22Updated 6 years ago
• qmcurrents / gimic
  Gauge-including magnetically induced currents.
  ☆28Updated last year
• Liu-group / AutoSolvate
  Automated workflow for generating quantum chemistry calculation of explicitly solvated molecules
  ☆52Updated last month
• SCM-NV / qmflows
  This library tackles the construction and efficient execution of computational chemistry workflows
  ☆47Updated last year
• MDAnalysis / solvation-analysis
  A comprehensive tool for analyzing liquid solvation structure.
  ☆49Updated 8 months ago
• radi0sus / orca_ir
  Plots IR spectra from from ORCA output files
  ☆17Updated 6 months ago
• patonlab / pyQRC
  Quick Reaction Coordinate using Python
  ☆38Updated 9 months ago
• orlandoacevedo / DES
  Deep eutectic solvent force field parameters (OPLS-DES)
  ☆13Updated 2 years ago
• erdzeichen / KiMoPack
  ☆14Updated 2 weeks ago
• nomad-coe / electronic-parsers
  ☆20Updated last week
• jhrmnn / pyberny
  Molecular structure optimizer
  ☆117Updated 2 years ago
• andrewtarzia / mol-ellipsize
  Molecular size calculation based on ellipsoid fitting over N conformers
  ☆16Updated 3 years ago
• juliacontrerasgarcia / NCIPLOT-4.2
  Program for revealing non-covalent interactions
  ☆34Updated 2 years ago
• r2compchem / benchmark-qm
  Let's benchmark quantum chemistry packages!
  ☆19Updated 4 years ago