VlachosGroup / Intro-to-KMCLinks
Introduction to kinetic Monte Carlo (kMC) Simulations with Examples in Jupyter Notebooks
☆26Updated 6 years ago
Alternatives and similar repositories for Intro-to-KMC
Users that are interested in Intro-to-KMC are comparing it to the libraries listed below
Sorting:
- Provides some useful information and the LAMMPS input files to model a polymer-metal interface.☆38Updated 3 years ago
- Kinetic Monte Carlo with multiple time scales and sensitivity analysis☆28Updated 2 years ago
- Input script for Monte Carlo (GCMC) simulations☆19Updated last year
- New version of dft-book for Quantum Espresso☆45Updated 5 years ago
- Python Multiscale Thermochemistry Toolbox (pMuTT)☆47Updated 2 months ago
- Python script for calculating vibrational density of states (DOS) from LAMMPS dump file☆17Updated last year
- Fluid-phase Free-energy Calculation package for LAMMPS☆26Updated 3 years ago
- materialsvirtuallab / Data-driven-First-Principles-Methods-for-the-Study-and-Design-of-Alkali-Superionic-ConductorsJupyter notebooks and data for our Chemistry of Materials article "Data-driven First Principles Methods for the Study and Design of Alkal…☆12Updated 4 years ago
- Pynta - an automated workflow for reaction path exploration on metallic surfaces☆40Updated last month
- This repository contains detailed instructions, input files and data analysis Jupyter notebooks for performing free energy calculations …☆20Updated 4 years ago
- Repository for UCSD NANO 266 Quantum Mechanical Modelling of Materials☆22Updated 10 months ago
- Course repository for 06-623☆13Updated 5 years ago
- Generate random alloys and compute various properties☆59Updated 9 months ago
- ☆21Updated last year
- MD2D: a python module for accurate determination of diffusion coefficient from molecular dynamics☆21Updated 2 years ago
- LAMMPS tutorials for both beginners and advanced users: the article☆28Updated last month
- PSA simulation code☆17Updated 2 years ago
- Introductory course on the Vienna Ab Initio Simulation Package (VASP) given by Dr. Federico Dattila at the Institute of Chemical Research…☆27Updated 2 years ago
- MAISE Module for Ab Initio Structure Evolution (MAISE)☆35Updated last month
- Repository for spectral neighbor analysis potential (SNAP) model development.☆36Updated 5 years ago
- Input files and results of paper: Phase equilibrium of liquid water and hexagonal from ice enhanced sampling molecular dynamics simulatio…☆10Updated 4 years ago
- ☆44Updated last week
- Python library written in C++ for calculation of local atomic structural environment☆67Updated last year
- Parallel Lammps Python interface - control a mpi4py parallel LAMMPS instance from a serial python process or a Jupyter notebook☆33Updated this week
- Simulation Input/Output for LAMMPS with ReaxFF for Atomistic Corrosion Modelling☆30Updated 6 years ago
- DEPRECATED: Simple python scripts to somehow mangle CP2K output and generate some input☆26Updated 6 years ago
- Active learning workflow developed as a part of the upcoming article "Machine Learning Inter-Atomic Potentials Generation Driven by Activ…☆28Updated 3 years ago
- ☆18Updated 4 years ago
- Code repo of Automated MUltiscale Simulation Environment (AMUSE) for multiscale modeling of heterogenous catalytic reactions☆23Updated 10 months ago
- ☆39Updated 8 months ago