VlachosGroup / pMuTTLinks
Python Multiscale Thermochemistry Toolbox (pMuTT)
☆47Updated last month
Alternatives and similar repositories for pMuTT
Users that are interested in pMuTT are comparing it to the libraries listed below
Sorting:
- On-the-fly calculation of Transport Properties☆26Updated 2 years ago
- Pynta - an automated workflow for reaction path exploration on metallic surfaces☆40Updated 2 weeks ago
- New version of dft-book for Quantum Espresso☆45Updated 5 years ago
- Introduction to kinetic Monte Carlo (kMC) Simulations with Examples in Jupyter Notebooks☆26Updated 6 years ago
- Thermodynamic Phase Diagram Generator☆55Updated 3 years ago
- ☆44Updated this week
- Automated reaction pathway search for gas-phase molecules☆57Updated this week
- ☆39Updated 7 months ago
- ☆45Updated 5 years ago
- LAMMPS tutorials for both beginners and advanced users: the article☆27Updated 2 weeks ago
- A code to estimate transport coefficients from the cepstral analysis of a (multi)variate current stationary time series -- [FKA "thermoce…☆42Updated 8 months ago
- Tool for finding atomic environments in crystal structures☆22Updated 3 months ago
- A framework for processing adsorption data and isotherm fitting☆74Updated 5 months ago
- Tight Binding Machine Learning Toolkit☆43Updated last week
- Ideal Adsorbed Solution Theory☆58Updated 4 years ago
- Python library written in C++ for calculation of local atomic structural environment☆64Updated 11 months ago
- A PyMOL plugin for visualizing vibrations in molecules and solids☆42Updated 11 months ago
- A Python package for estimating diffusion properties from molecular dynamics simulations.☆73Updated this week
- pwtools is a Python package for pre- and postprocessing of atomistic calculations, mostly targeted to Quantum Espresso, CPMD, CP2K and LA…☆70Updated 3 months ago
- This app is an ASE-base workflow used to reproduce a rational initial SEI morphology at the atomic scale by stochastically placing the cr…☆11Updated 2 weeks ago
- Provides some useful information and the LAMMPS input files to model a polymer-metal interface.☆38Updated 3 years ago
- Molecular Simulation with Machine Learning - On-line workshop, July 13-14, 2020☆22Updated 5 years ago
- ☆21Updated last year
- Kinetic Monte Carlo with multiple time scales and sensitivity analysis☆28Updated 2 years ago
- A command line tool written in Python/C++ for finding optimized SQS structures☆50Updated this week
- MD2D: a python module for accurate determination of diffusion coefficient from molecular dynamics☆21Updated 2 years ago
- LAMMPS plugin for AiiDA☆25Updated this week
- Atomistic Manipulation Toolkit☆36Updated this week
- Random symmetric initialization of crystals☆22Updated 7 years ago
- Tool to read a logfile produced by LAMMPS into a simple python data structure with a get()-function providing the log data.☆63Updated 5 months ago