DallasTrinkle / Onsager
Onsager coefficients for interstitial and vacancy-mediated diffusion
☆11Updated 2 weeks ago
Alternatives and similar repositories for Onsager:
Users that are interested in Onsager are comparing it to the libraries listed below
- MAterials Simulation Toolkit for use with pymatgen☆17Updated 11 months ago
- MAISE Module for Ab Initio Structure Evolution (MAISE)☆33Updated 7 months 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 code to calculate inelastic-neutron-scattering dynamic structure factor, S(Q,w), from molecular dynamics trajectories using parall…☆17Updated 2 weeks ago
- materials.sh☆10Updated 5 years ago
- NIST Interatomic Potential Repository property calculation tools☆22Updated 9 months ago
- DefAP is a program developed to facilitate the exploration of a material's defect chemistry. A large number of features are provided and …☆20Updated 10 months ago
- Minimum-strain symmetrization of Bravais lattices☆17Updated 4 years ago
- ☆20Updated last year
- Set of codes to extract force constants from force-displacements data, calculate phonon dispersion (FOCEX) and thermal transport properti…☆11Updated this week
- 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
- ☆18Updated 2 months ago
- MD2D: a python module for accurate determination of diffusion coefficient from molecular dynamics☆21Updated 2 years ago
- Generating k-point grids with the best folding ratio or fewest irreducible k-points for a given density☆37Updated 6 months ago
- A Basic Symmetry Module (Python)☆16Updated 7 months ago
- Quick tools for materials chemistry☆15Updated 8 months ago
- Calculate 3rd order elastic constant.☆13Updated 3 years ago
- Corrections for formation energy and eigenvalues for charged defect simulations☆11Updated last year
- Course materials for NANO 106 - Crystallography of Materials☆33Updated 2 years ago
- Software to calculate magnetostriction coefficients and magnetoelastic constants☆13Updated last year
- ☆11Updated 4 years ago
- Tutorials of codes such as VASP, Quantum Espresso and Lammps☆12Updated this week
- Tools related to X-ray absorption spectroscopy (XAS)☆18Updated 7 months ago
- MaterialsCoord: infrastructure to benchmark crystal structure coordination algorithms☆17Updated last year
- PDielec is a Python package for post-processing solid state QM and MM calculations of Infrared Spectra☆13Updated 3 months ago
- Point symmetry analysis tool for theoretical chemistry objects☆20Updated 5 months ago
- Some ongoing projects in Zhu's group☆27Updated 10 months ago
- cif2cell compatible with Python 3+☆11Updated 2 years ago
- TDEP Tutorials☆24Updated 2 months ago