laserkelvin / PySpecTools
Routines for rotational spectroscopy analysis written in Python 3
☆31Updated 6 months ago
Alternatives and similar repositories for PySpecTools:
Users that are interested in PySpecTools are comparing it to the libraries listed below
- Computational Chemistry Input Generator☆43Updated 3 months ago
- ARC - Automatic Rate Calculator☆44Updated this week
- Massively parallel hybrid particle-field molecular dynamics in Python.☆27Updated 5 months ago
- The future of Packmol☆29Updated 3 months ago
- Implementation of the EMUS algorithm for recombining multiple biased data sources in python☆14Updated 11 months ago
- Flexible storage of chemical topology for molecular simulation☆54Updated last week
- Flowchem is an application to simplify the control of instruments and devices commonly found in chemistry labs.☆15Updated this week
- ☆57Updated 3 months ago
- ☆24Updated last year
- Basis set optimization library for quantum chemistry☆34Updated last year
- Plots IR spectra from from ORCA output files☆16Updated 4 months ago
- Tools for ThermoML parsing☆20Updated 3 years ago
- How to analyze molecular dynamics data with PyEMMA☆73Updated 5 years ago
- Quickly generate, start and analyze benchmarks for molecular dynamics simulations.☆77Updated 5 months ago
- Analyse Rotational Diffusion Tensor from MD Simulations☆16Updated 3 months ago
- Statistical models to predict new materials☆14Updated last year
- fast functionalisation of molecules☆36Updated 3 years ago
- A python module for manipulating cartesian and internal coordinates.☆76Updated last week
- A project (and object) for storing, manipulating, and converting molecular mechanics data.☆72Updated last week
- Make better chemistry documentation!☆14Updated 3 months ago
- Stand-alone thermochemistry in python for ORCA and Gaussian.☆30Updated 4 months ago
- A HOOMD-blue component for soft matter simulations.☆22Updated 3 weeks ago
- This software allows users to perform statistical test to determine if a given molecular simulation is consistent with the thermodynamic …☆14Updated 6 years ago
- A set of tutorials to introduce new users to the MoSDeF (Molecular Simulation Design Framework) toolkit☆26Updated 10 months ago
- Implementation of various machine learning representations for molecules☆24Updated 3 years ago
- Python Library for Automating Molecular Simulations☆69Updated this week
- A python script to plot an energy level diagram from an input file.☆27Updated 4 years ago
- Atoms-in-molecules density partitioning schemes based on stockholder recipe☆22Updated last week
- Materials for the 2021 PRACE Workshop @ SurfSARA☆31Updated 3 years ago
- Physical validation of molecular simulations☆56Updated last month