laserkelvin / PySpecToolsLinks
Routines for rotational spectroscopy analysis written in Python 3
☆31Updated last year
Alternatives and similar repositories for PySpecTools
Users that are interested in PySpecTools are comparing it to the libraries listed below
Sorting:
- ARC - Automatic Rate Calculator☆46Updated this week
- python simulation interface for molecular modeling☆96Updated 3 years ago
- Flowchem is an application to simplify the control of instruments and devices commonly found in chemistry labs.☆16Updated last week
- The database of chemical parameters used with Reaction Mechanism Generator☆114Updated last month
- A set of tutorials to introduce new users to the MoSDeF (Molecular Simulation Design Framework) toolkit☆26Updated last year
- Statistical models to predict new materials☆14Updated 2 years ago
- Tools for ThermoML parsing☆21Updated 3 years ago
- An open-source, online textbook introducing Python programming to chemistry students☆26Updated 4 years ago
- Massively parallel hybrid particle-field molecular dynamics in Python.☆29Updated 11 months ago
- General purpose tools for high-throughput catalysis☆95Updated 3 months ago
- Automated reaction pathway search for gas-phase molecules☆57Updated this week
- Quickly generate, start and analyze benchmarks for molecular dynamics simulations.☆80Updated 11 months ago
- ☆60Updated last month
- Software Suite for Advanced General Ensemble Simulations☆89Updated 2 years ago
- Teaching Utility for Classical Atomistic Simulation.☆30Updated last year
- Plots IR spectra from from ORCA output files☆22Updated 10 months ago
- ☆21Updated last week
- This repository includes pKa data digitized and curated from reference books published by IUPAC.☆66Updated 3 months ago
- MolMod is a collection of molecular modelling tools for python.☆60Updated last year
- A one-stop-shop for handling data in computational spectroscopy☆16Updated 2 weeks ago
- A Python library for NMR simulation☆25Updated last year
- Python Library for Automating Molecular Simulations☆84Updated this week
- The future of Packmol☆37Updated 2 months ago
- How to analyze molecular dynamics data with PyEMMA☆76Updated 6 years ago
- Turbomoleio is a python package containing a set of tools for the generation of inputs and parsing of outputs for the TURBOMOLE quantum c…☆20Updated 7 months ago
- NIST Interatomic Potential Repository property calculation tools☆24Updated 3 weeks ago
- Suite of programs to perform non-linear dimensionality reduction -- sketch-map in particular☆46Updated 10 months ago
- A Python package for estimating diffusion properties from molecular dynamics simulations.☆73Updated last week
- Python Multiscale Thermochemistry Toolbox (pMuTT)☆47Updated last month
- pyiron_atomistics - an integrated development environment (IDE) for atomistic simulation in computational materials science.☆46Updated last week