DallasTrinkle / Onsager
Onsager coefficients for interstitial and vacancy-mediated diffusion
☆11Updated 3 months ago
Related projects ⓘ
Alternatives and complementary repositories for Onsager
- Toolkit using the Atomistic Simulation Environment (ASE)☆19Updated 4 years ago
- MAterials Simulation Toolkit for use with pymatgen☆17Updated 9 months ago
- A module for ASE for elastic constants calculation.☆35Updated 3 months ago
- Course materials for NANO 106 - Crystallography of Materials☆33Updated 2 years ago
- ☆14Updated 2 weeks ago
- 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
- Lecture materials for: Ab initio methods in solid state physics.☆21Updated last month
- A tool for performing post-processing of lammps log files☆13Updated 3 years ago
- Minimum-strain symmetrization of Bravais lattices☆17Updated 4 years ago
- MAISE Module for Ab Initio Structure Evolution (MAISE)☆33Updated 4 months ago
- python code to calculate inelastic-neutron-scattering dynamic structure factor, S(Q,w), from molecular dynamics trajectories using parall…☆16Updated last month
- A command line tool written in Python/C++ for finding optimized SQS structures☆41Updated this week
- ☆11Updated 4 years ago
- TDEP Tutorials☆20Updated last year
- Active learning workflow developed as a part of the upcoming article "Machine Learning Inter-Atomic Potentials Generation Driven by Activ…☆25Updated 3 years ago
- Some ongoing projects in Zhu's group☆26Updated 7 months ago
- ☆21Updated 5 years ago
- High throughput workflow tools for characterizing 2D materials in VASP.☆21Updated last year
- Gaussian and Lorentzian smearing of simulated spectra☆35Updated last month
- post-processing package that performs analysis of structural, transport, and thermodynamic properties from ab initio molecular dynamics s…☆11Updated 3 weeks ago
- Atomistic Topology Operations in Matlab, scripts for manipulation of molecular dynamics or monte carlo simulation systems☆19Updated 2 years ago
- A Basic Symmetry Module (Python)☆15Updated 5 months ago
- A code to compute the radial distribution function☆19Updated 5 years ago
- MD2D: a python module for accurate determination of diffusion coefficient from molecular dynamics☆21Updated last year
- ☆20Updated last year
- Python package for calculating thermodynamic potentials from first-principles calculations☆14Updated 10 months ago
- phq: a Fortran code to compute phonon quasiparticle properties and dispersions☆13Updated 5 years ago
- Calculate 3rd order elastic constant.☆13Updated 3 years ago
- LAMMPS plugin for AiiDA☆25Updated this week
- Molecular Simulation with Machine Learning - On-line workshop, July 13-14, 2020☆23Updated 4 years ago