PhasesResearchLab / dfttk-2021Links
Density functional theory workflows for finite temperature thermodynamics based on atomate workflows.
☆16Updated 2 years ago
Alternatives and similar repositories for dfttk-2021
Users that are interested in dfttk-2021 are comparing it to the libraries listed below
Sorting:
- A real-space DFT code☆16Updated 5 years ago
- Thermodynamics of solids in the quasiharmonic approximation.☆38Updated last week
- Minimum-strain symmetrization of Bravais lattices☆18Updated 5 years ago
- DefAP is a program developed to facilitate the exploration of a material's defect chemistry. A large number of features are provided and …☆22Updated 7 months ago
- A general parser for VASP☆15Updated this week
- A collection of command line utilities for manipulating VASP input / outpu☆25Updated 3 years ago
- A fully automated approach to determine the melting temperature of crystalline materials☆20Updated last year
- Korringa-Kohn-Rostoker (multiple scattering theory/Green's function method) band structure calculation☆19Updated last month
- Python scripts to manage and postprocess quantum espresso and yambo calculation.☆16Updated last week
- MAterials Simulation Toolkit for use with pymatgen☆17Updated last year
- A Python library to calculate elastic properties of materials.☆59Updated 5 months ago
- Parallel Lammps Python interface - control a mpi4py parallel LAMMPS instance from a serial python process or a Jupyter notebook - based o…☆35Updated this week
- Radial Distribution Function(rdf) 镜像分布函数计算☆15Updated 5 years ago
- Scripts to extract various properties from VASP OUTCAR file☆12Updated 2 years ago
- QXMD: Non-adiabatic Quantum Molecular Dynamics Simulation Engine☆14Updated last year
- Python Processing Tool for Vasp Ipnut/Output☆13Updated 2 years ago
- Python package for calculating thermodynamic potentials from first-principles calculations☆14Updated 2 years ago
- Hybrid CS for ultrafast global optimization in materials science and other diverse fields. And, Hybrid CS SCRAPs is a Multinary Solid-S…☆12Updated 2 years ago
- ☆12Updated 5 years ago
- VELAS is a user-friendly open-source toolbox for the visualization and analysis of elastic anisotropy written in GNU Octave that can be u…☆18Updated 7 months ago
- Repository for UCSD NANO 266 Quantum Mechanical Modelling of Materials☆22Updated last year
- A computational framework to automate point defect calculations☆38Updated 7 years ago
- A Scheil-Gulliver simulation tool using pycalphad.☆21Updated last week
- Generate atomic structures for common defects in materials☆19Updated last year
- Calculate 3rd order elastic constant.☆13Updated 9 months ago
- A software to calculate thermal conductivity quickly and accurately☆35Updated 5 years ago
- A toolkit for automatic calculation and analysis of elastic constants☆54Updated last year
- Onsager coefficients for interstitial and vacancy-mediated diffusion☆13Updated 10 months ago
- Course repository for 06-623☆13Updated 5 years ago
- AiiDA plugin for the Wannier90 code☆12Updated last year