laserkelvin / PySpecToolsLinks
Routines for rotational spectroscopy analysis written in Python 3
☆32Updated last year
Alternatives and similar repositories for PySpecTools
Users that are interested in PySpecTools are comparing it to the libraries listed below
Sorting:
- Massively parallel hybrid particle-field molecular dynamics in Python.☆30Updated last year
- Flowchem is an application to simplify the control of instruments and devices commonly found in chemistry labs.☆19Updated last week
- Tools for ThermoML parsing☆21Updated 4 years ago
- ARC - Automatic Rate Calculator☆48Updated this week
- Quickly generate, start and analyze benchmarks for molecular dynamics simulations.☆80Updated last year
- Plots IR spectra from from ORCA output files☆22Updated last year
- python simulation interface for molecular modeling☆103Updated 3 years ago
- How to analyze molecular dynamics data with PyEMMA☆82Updated 6 years ago
- Toolkit to aid in the analysis of lipid bilayer molecular simulation trajectories.☆26Updated 4 years ago
- Software Suite for Advanced General Ensemble Simulations☆90Updated 2 years ago
- ☆61Updated 6 months ago
- ☆15Updated 2 years ago
- A python module for manipulating cartesian and internal coordinates.☆86Updated last week
- An open-source, online textbook introducing Python programming to chemistry students☆27Updated 5 years ago
- The future of Packmol☆40Updated last week
- GOMC - GPU Optimized Monte Carlo is a parallel molecular simulation code designed for high-performance simulation of large systems☆85Updated 2 months ago
- Flexible storage of chemical topology for molecular simulation☆68Updated last week
- Playmol is a(nother) software for building molecular models☆19Updated 2 years ago
- A plugin that allows the use of Tensorflow in Hoomd-Blue for GPU-accelerated ML+MD☆33Updated last year
- Implementation of the EMUS algorithm for recombining multiple biased data sources in python☆14Updated last year
- a python package for the interfacial analysis of molecular simulations☆94Updated last week
- A set of tutorials to introduce new users to the MoSDeF (Molecular Simulation Design Framework) toolkit☆28Updated last year
- A framework for conducting polymer reference interaction site model (PRISM) calculations☆45Updated 3 weeks ago
- Generate coarse-grained molecular dynamics models from atomistic trajectories.☆65Updated 2 months ago
- ☆13Updated 3 years ago
- Python Library for Automating Molecular Simulations☆88Updated this week
- Statistical models to predict new materials☆14Updated 2 years ago
- Physical validation of molecular simulations☆57Updated last month
- The database of chemical parameters used with Reaction Mechanism Generator☆120Updated this week
- Basis set optimization library for quantum chemistry☆36Updated 7 months ago