sntioudis / paprecaLinks
PAPRECA hybrid off-lattice kinetic Monte Carlo/molecular dynamics (kMC/MD) simulator
☆11Updated last month
Alternatives and similar repositories for papreca
Users that are interested in papreca are comparing it to the libraries listed below
Sorting:
- A solver for the coupled and decoupled electron and phonon Boltzmann transport equations.☆53Updated last week
- ElATools: A tool for analyzing anisotropic elastic properties of the 2D and 3D materials☆48Updated last year
- Learning Molecular Dynamics with LAMMPS☆15Updated last year
- Thermodynamics of solids in the quasiharmonic approximation.☆38Updated 3 weeks ago
- ☆12Updated 3 weeks ago
- Lammps tutorial: graphene simulations☆31Updated 4 years ago
- Required LAMMPS and MATLAB files for several molecular dynamics simulations.☆42Updated 3 years ago
- An python script implementation to solve classical Density Functional Theory for Lennard-Jones fluids on 1D and 3D geometries☆20Updated 10 months ago
- A Python library to calculate elastic properties of materials.☆59Updated 3 weeks ago
- This repository contains 'sample' LAMMPS input scripts for molecular dynamics thermal conductivity simulation and phonon mode analysis, v…☆13Updated 2 years ago
- Fundamentals and Applications of Density Functional Theory with Interactive Live Scripts and Intuitive Codes☆16Updated 3 months ago
- APEX: Alloy Properties EXplorer using simulations☆37Updated 3 months ago
- Generate LAMMPS datafile of confined tribological systems for NEMD simulations. Structure: slab-OFM-alkane-OFM-slab☆11Updated 3 months ago
- Onsager coefficients for interstitial and vacancy-mediated diffusion☆13Updated 6 months ago
- Benchmark CPUs and GPUs by running molecular dynamics simulations in LAMMPS☆15Updated 2 years ago
- A tool for performing post-processing of lammps log files☆13Updated 4 years ago
- Density functional theory workflows for finite temperature thermodynamics based on atomate workflows.☆16Updated last year
- How-to perform LAMMPS simulations☆14Updated last year
- LAMMPS configuration files☆13Updated 8 years ago
- Lecture materials for: Ab initio methods in solid state physics.☆21Updated 8 months ago
- Provides some useful information and the LAMMPS input files to model a polymer-metal interface.☆38Updated 3 years ago
- NIST Interatomic Potential Repository property calculation tools☆12Updated last week
- Fermi surface generation, analysis and visualisation.☆95Updated last week
- Python scripts to manage and postprocess quantum espresso and yambo calculation.☆16Updated 3 weeks ago
- Kinetic Monte Carlo with multiple time scales and sensitivity analysis☆28Updated 2 years ago
- generator of simple atomistic models☆28Updated 6 years ago
- ThermoElectric is a computational framework that computes electron transport coefficients.☆23Updated 10 months ago
- A lightweight, object-oriented C++ library that contains a general framework for creating custom kinetic Monte Carlo simulation software …☆21Updated 4 years ago
- Introduction to kinetic Monte Carlo (kMC) Simulations with Examples in Jupyter Notebooks☆26Updated 5 years ago
- A simple and fast python library to handle the data generated from molecular dynamics simulations☆80Updated 2 months ago