DallasTrinkle / Onsager
Onsager coefficients for interstitial and vacancy-mediated diffusion
☆11Updated 2 months ago
Alternatives and similar repositories for Onsager:
Users that are interested in Onsager are comparing it to the libraries listed below
- Toolkit using the Atomistic Simulation Environment (ASE)☆19Updated 4 years ago
- Course materials for NANO 106 - Crystallography of Materials☆34Updated 2 years ago
- MAISE Module for Ab Initio Structure Evolution (MAISE)☆34Updated 8 months ago
- NIST Interatomic Potential Repository property calculation tools☆22Updated 11 months ago
- ☆20Updated last year
- Hybrid CS for ultrafast global optimization in materials science and other diverse fields. And, Hybrid CS SCRAPs is a Multinary Solid-S…☆12Updated last year
- Python package for calculating thermodynamic potentials from first-principles calculations☆14Updated last year
- A module for ASE for elastic constants calculation.☆41Updated 2 months ago
- Minimum-strain symmetrization of Bravais lattices☆17Updated 4 years ago
- A Basic Symmetry Module (Python)☆17Updated this week
- python code to calculate inelastic-neutron-scattering dynamic structure factor, S(Q,w), from molecular dynamics trajectories using parall…☆18Updated 2 months ago
- LAMMPS tutorials for both beginners and advanced users: the article☆19Updated last week
- DefAP is a program developed to facilitate the exploration of a material's defect chemistry. A large number of features are provided and …☆20Updated last year
- ☆16Updated 3 years ago
- A command line tool written in Python/C++ for finding optimized SQS structures☆46Updated this week
- A collection of command line utilities for manipulating VASP input / outpu☆25Updated 3 years ago
- generator of simple atomistic models☆27Updated 6 years ago
- ☆19Updated 10 months ago
- Introductory course on the Vienna Ab Initio Simulation Package (VASP) given by Dr. Federico Dattila at the Institute of Chemical Research…☆19Updated 2 years ago
- MD2D: a python module for accurate determination of diffusion coefficient from molecular dynamics☆21Updated 2 years ago
- Grand canonical optimization of grain boundary phases.☆16Updated last week
- ☆42Updated 4 years ago
- A computational framework to automate point defect calculations☆36Updated 6 years ago
- A code to compute the radial distribution function☆20Updated 6 years ago
- Quick tools for materials chemistry