sametz / nmrsimLinks
A Python library for NMR simulation
☆24Updated last year
Alternatives and similar repositories for nmrsim
Users that are interested in nmrsim are comparing it to the libraries listed below
Sorting:
- Python Library for Automating Molecular Simulations☆82Updated last week
- eChem: Jupyter book on theoretical chemistry☆107Updated last week
- Mirror of https://github.com/lukasturcani/stk - please file issues / fork / star that repo.☆21Updated 2 years ago
- Psi4Education Labs Public Repository. If you are submitting a new lab, please submit it to the psi4education-instructor repo.☆54Updated 3 years ago
- Suite of programs to perform non-linear dimensionality reduction -- sketch-map in particular☆46Updated 9 months ago
- ☆60Updated last week
- Interactive Python Notebooks for Physical Chemistry☆29Updated 2 years ago
- Analyse Rotational Diffusion Tensor from MD Simulations☆20Updated 8 months ago
- Quantum Chemistry Web Platform☆70Updated 4 months ago
- A comprehensive tool for analyzing liquid solvation structure.☆53Updated 11 months ago
- a python package for the interfacial analysis of molecular simulations☆88Updated 3 weeks ago
- a tool for creating Molecular Dynamics-ready models of polymeric systems☆22Updated 6 years ago
- ☆33Updated 3 weeks ago
- Tool for finding atomic environments in crystal structures☆21Updated last month
- Calculate quasi-harmonic free energies from Gaussian output files with temperature and other corrections☆147Updated 10 months ago
- Cassandra is a Monte Carlo package to conduct atomistic simulations.☆46Updated last year
- datalab is a place to store experimental data and the connections between them.☆65Updated this week
- This library tackles the construction and efficient execution of computational chemistry workflows☆48Updated last year
- A one-stop-shop for handling data in computational spectroscopy☆16Updated 4 months ago
- SpectroChemPy is a framework for processing, analyzing and modeling spectroscopic data for chemistry with Python☆149Updated this week
- ☆73Updated last month
- Materials for the 2021 PRACE Workshop @ SurfSARA☆30Updated 3 years ago
- Debye's scattering equation & other analysis of atomistic models.☆53Updated last year
- IQmol is an open source molecular editor and visualization package☆102Updated 2 years ago
- This small repository provides functionality for calculating the charge transfer integrals between two molecules.☆31Updated 2 years ago
- ☆44Updated 5 years ago
- ☆28Updated 3 years ago
- A fast solid-state NMR spectrum simulation and analysis library.☆39Updated last week
- A universal file format for gas adsorption experiments☆18Updated 3 weeks ago
- Automated workflow for generating quantum chemistry calculation of explicitly solvated molecules☆52Updated 2 months ago