vanceeasleaf / aces
A wrapper for many computational codes of thermal conductivity
☆25Updated 2 years ago
Alternatives and similar repositories for aces:
Users that are interested in aces are comparing it to the libraries listed below
- Crsytal simulation tools☆10Updated 2 weeks ago
- LAMMPS plugins for thermal conductivity and density of states calculation☆46Updated 6 years ago
- A collection of crystal structures from first-principles simulations☆31Updated 5 years ago
- A software to calculate thermal conductivity quickly and accurately☆34Updated 5 years ago
- Density Functional Theory with Finite Difference and Lagrange Function Basis Sets☆14Updated 9 years ago
- A collection of structures, force constants and phonon data obtained from first-principles calculations☆40Updated 4 years ago
- MAterials Simulation Toolkit for use with pymatgen☆17Updated last year
- A solver for the coupled and decoupled electron and phonon Boltzmann transport equations.☆48Updated last week
- First-principles calculated elastic and mechanical properties of 2D materials and their heterostructures☆16Updated last year
- Python tools for calculating the spectral heat current distribution from LAMMPS NEMD simulations☆28Updated 3 years ago
- potfit force-matching code☆34Updated last year
- Microkinetic models for electrochemical CO stripping and hydrogen oxidation☆13Updated 4 years ago
- Generate data file for lammps using force field and a POSCAR (VASP) like input file.☆17Updated 9 years ago
- Kinetic Monte Carlo with multiple time scales and sensitivity analysis☆22Updated 2 years ago
- Density functional theory workflows for finite temperature thermodynamics based on atomate workflows.☆14Updated last year
- A physics computational framework for python and ipython☆38Updated last year
- Provides some useful information and the LAMMPS input files to model a polymer-metal interface.☆37Updated 3 years ago
- Examples of using the Atomic Simulation Environment☆33Updated 9 years ago
- Julia codes to play with Phonons☆24Updated 6 years ago
- A module for ASE for elastic constants calculation.☆41Updated 2 months ago
- Onsager coefficients for interstitial and vacancy-mediated diffusion☆11Updated 2 months ago
- A computational framework to automate point defect calculations☆36Updated 6 years ago
- A tool for performing post-processing of lammps log files☆13Updated 3 years ago
- A collection of command line utilities for manipulating VASP input / outpu☆25Updated 3 years ago
- A shell script for calculating many interesting materials' parameters for photovoltaic applications, includng Band gap, polarisation☆22Updated 9 years ago
- Python package for calculating thermodynamic potentials from first-principles calculations☆14Updated last year
- Toolkit using the Atomistic Simulation Environment (ASE)☆19Updated 4 years ago
- Python scripts to manage and postprocess quantum espresso and yambo calculation.☆15Updated last week
- This repository contains 'sample' LAMMPS input scripts for molecular dynamics thermal conductivity simulation and phonon mode analysis, v…☆11Updated 2 years ago
- python enhancements of ase.calculators.vasp☆28Updated 8 years ago