VlachosGroup / pMuTTLinks
Python Multiscale Thermochemistry Toolbox (pMuTT)
☆47Updated 6 months ago
Alternatives and similar repositories for pMuTT
Users that are interested in pMuTT are comparing it to the libraries listed below
Sorting:
- Pynta - an automated workflow for reaction path exploration on metallic surfaces☆41Updated last week
- New version of dft-book for Quantum Espresso☆47Updated 5 years ago
- Kinetic Monte Carlo with multiple time scales and sensitivity analysis☆28Updated 3 years ago
- ☆51Updated this week
- Automated reaction pathway search for gas-phase molecules☆60Updated 3 months ago
- On-the-fly calculation of Transport Properties☆28Updated 2 years ago
- Fluid-phase Free-energy Calculation package for LAMMPS☆29Updated 4 years ago
- ☆46Updated 5 years ago
- Thermodynamic Phase Diagram Generator☆57Updated 3 years ago
- Tight Binding Machine Learning Toolkit☆45Updated 2 months ago
- Cassandra is a Monte Carlo package to conduct atomistic simulations.☆50Updated 3 months ago
- ☆41Updated last year
- Introduction to kinetic Monte Carlo (kMC) Simulations with Examples in Jupyter Notebooks☆27Updated 6 years ago
- A PyMOL plugin for visualizing vibrations in molecules and solids☆44Updated 4 months ago
- The CPMD code is a parallelized plane wave / pseudopotential implementation of Density Functional Theory, particularly designed for ab-in…☆50Updated 3 years ago
- Many-body dispersion library☆59Updated 3 months ago
- A Python package for estimating diffusion properties from molecular dynamics simulations.☆77Updated 2 weeks ago
- ☆73Updated 2 years ago
- A Set of Tutorials for the LAMMPS Simulation Package☆40Updated 4 months ago
- Polymer Self-Consistent Field Theory (C++/CUDA version)☆40Updated this week
- ☆21Updated last year
- A many-body extension of the FLARE code.☆38Updated 3 years ago
- A framework for processing adsorption data and isotherm fitting☆84Updated 11 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…☆12Updated 3 weeks ago
- An algorithm to match crystal structures atom-to-atom☆53Updated 2 years ago
- Python library written in C++ for calculation of local atomic structural environment☆69Updated last year
- Atomistic Manipulation Toolkit☆36Updated 5 months ago
- LAMMPS plugin for AiiDA☆27Updated 2 weeks ago
- Tool for finding atomic environments in crystal structures☆23Updated 8 months ago
- Calculates 3d structure factor and simulated x-ray diffraction pattern from molecular dynamics trajectories☆18Updated 6 years ago