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☆40Updated this week
- Thermodynamic Phase Diagram Generator☆57Updated 3 years ago
- A code to estimate transport coefficients from the cepstral analysis of a (multi)variate current stationary time series -- [FKA "thermoce…☆44Updated 4 months ago
- Automated reaction pathway search for gas-phase molecules☆59Updated 2 months ago
- On-the-fly calculation of Transport Properties☆27Updated 2 years ago
- Introduction to kinetic Monte Carlo (kMC) Simulations with Examples in Jupyter Notebooks☆27Updated 6 years ago
- ☆40Updated last year
- New version of dft-book for Quantum Espresso☆47Updated 5 years ago
- MAISE Module for Ab Initio Structure Evolution (MAISE)☆36Updated 3 months ago
- A Set of Tutorials for the LAMMPS Simulation Package☆38Updated 3 months ago
- ☆51Updated last week
- KIM-based Learning-Integrated Fitting Framework for interatomic potentials.☆40Updated last week
- Fluid-phase Free-energy Calculation package for LAMMPS☆29Updated 3 years ago
- A PyMOL plugin for visualizing vibrations in molecules and solids☆44Updated 3 months ago
- ☆21Updated last year
- The CPMD code is a parallelized plane wave / pseudopotential implementation of Density Functional Theory, particularly designed for ab-in…☆49Updated 2 years ago
- Provides some useful information and the LAMMPS input files to model a polymer-metal interface.☆39Updated 4 years ago
- MBX is an energy and force calculator for data-driven many-body simulations.☆45Updated last month
- A Python package for estimating diffusion properties from molecular dynamics simulations.☆77Updated this week
- ☆45Updated 5 years ago
- Tight Binding Machine Learning Toolkit☆45Updated last month
- Lava is a general-purpose calculator that provides a python interface to enable one-click calculation of the many common properties with …☆17Updated 3 years ago
- Parallel Lammps Python interface - control a mpi4py parallel LAMMPS instance from a serial python process or a Jupyter notebook - based o…☆35Updated last week
- Ideal Adsorbed Solution Theory☆61Updated 4 years ago
- Molecular Simulation with Machine Learning - On-line workshop, July 13-14, 2020☆22Updated 5 years ago
- Atomistic Manipulation Toolkit☆36Updated 4 months ago
- Kinetic Monte Carlo with multiple time scales and sensitivity analysis☆28Updated 3 years ago
- ☆34Updated last year
- A framework for processing adsorption data and isotherm fitting☆83Updated 10 months ago
- LAMMPS plugin for AiiDA☆26Updated last week