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
- Flowchem is an application to simplify the control of instruments and devices commonly found in chemistry labs.☆16Updated this week
- Plots IR spectra from from ORCA output files☆21Updated 10 months ago
- Quickly generate, start and analyze benchmarks for molecular dynamics simulations.☆80Updated 11 months ago
- ☆20Updated 3 weeks ago
- ☆60Updated 3 weeks ago
- python simulation interface for molecular modeling☆96Updated 3 years ago
- The database of chemical parameters used with Reaction Mechanism Generator☆112Updated last week
- A python module for manipulating cartesian and internal coordinates.☆83Updated 3 weeks ago
- A framework for conducting polymer reference interaction site model (PRISM) calculations☆42Updated 4 years ago
- Computational Chemistry Input Generator☆48Updated 8 months ago
- An open-source, online textbook introducing Python programming to chemistry students☆26Updated 4 years ago
- Quantum Chemistry Web Platform☆70Updated 5 months ago
- Massively parallel hybrid particle-field molecular dynamics in Python.☆27Updated 11 months ago
- A one-stop-shop for handling data in computational spectroscopy☆16Updated 5 months ago
- Flexible storage of chemical topology for molecular simulation☆62Updated last week
- A set of tutorials to introduce new users to the MoSDeF (Molecular Simulation Design Framework) toolkit☆26Updated last year
- Tools for ThermoML parsing☆21Updated 3 years ago
- Python Library for Automating Molecular Simulations☆82Updated this week
- MolMod is a collection of molecular modelling tools for python.☆59Updated last year
- A library to interface molecules and machine learning.☆62Updated 6 years ago
- How to analyze molecular dynamics data with PyEMMA☆76Updated 6 years ago
- Suite of programs to perform non-linear dimensionality reduction -- sketch-map in particular☆46Updated 10 months ago
- Python program for aggregation and reaction☆21Updated 10 months ago
- Statistical models to predict new materials☆14Updated 2 years ago
- Analyse Rotational Diffusion Tensor from MD Simulations☆21Updated 9 months ago
- Automated reaction pathway search for gas-phase molecules☆57Updated 3 months ago
- A class for conversion between zmatrices and cartesian coordinates☆33Updated 5 years ago
- Software Suite for Advanced General Ensemble Simulations☆88Updated 2 years ago
- eChem: Jupyter book on theoretical chemistry☆107Updated 3 weeks ago