PhasesResearchLab / dfttk-2021Links
Density functional theory workflows for finite temperature thermodynamics based on atomate workflows.
☆16Updated last year
Alternatives and similar repositories for dfttk-2021
Users that are interested in dfttk-2021 are comparing it to the libraries listed below
Sorting:
- A fully automated approach to determine the melting temperature of crystalline materials☆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
- OpenIEC: An open-source code for interfacial energy calculation in alloys☆36Updated last year
- APEX: Alloy Properties EXplorer using simulations☆37Updated 3 months ago
- Fitting thermodynamic models with pycalphad - https://doi.org/10.1557/mrc.2019.59☆74Updated last week
- MAterials Simulation Toolkit for use with pymatgen☆17Updated last year
- QXMD: Non-adiabatic Quantum Molecular Dynamics Simulation Engine☆14Updated last year
- Onsager coefficients for interstitial and vacancy-mediated diffusion☆13Updated 6 months 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 3 months ago
- A software to calculate thermal conductivity quickly and accurately☆35Updated 5 years ago
- Repository for UCSD NANO 266 Quantum Mechanical Modelling of Materials☆22Updated 9 months ago
- ☆12Updated 5 years ago
- Tools for phase field crystal modeling of two-dimensional materials.☆19Updated 5 years ago
- Python package for calculating thermodynamic potentials from first-principles calculations☆14Updated last year
- This code contributes to predict any properties (heat of formation and crystal data) from a DFT learning database by a supervised machine…☆10Updated 4 years ago
- Introduction to kinetic Monte Carlo (kMC) Simulations with Examples in Jupyter Notebooks☆26Updated 6 years ago
- Calculate 3rd order elastic constant.☆13Updated 5 months ago
- A Python library to calculate elastic properties of materials.☆59Updated last month
- A real-space DFT code☆16Updated 4 years ago
- Minimum-strain symmetrization of Bravais lattices☆18Updated 5 years ago
- Electro-Chemical Optimizer☆12Updated 4 months ago
- Crsytal simulation tools☆10Updated 2 weeks ago
- Datasets to be used by ESPEI. CC-BY-4.0☆13Updated 3 years ago
- Quick tools for materials chemistry☆18Updated last year
- Generate atomic structures for common defects in materials☆19Updated last year
- pyiron_atomistics - an integrated development environment (IDE) for atomistic simulation in computational materials science.☆46Updated last week
- Course repository for 06-623☆13Updated 5 years ago
- Radial Distribution Function(rdf) 镜像分布函数计算☆15Updated 4 years ago
- Python Processing Tool for Vasp Ipnut/Output☆13Updated 2 years ago
- A Basic Symmetry Module (Python)☆17Updated 4 months ago