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:
- Python package for calculating thermodynamic potentials from first-principles calculations☆14Updated last year
- Calculate 3rd order elastic constant.☆13Updated 2 months ago
- Scripts to extract various properties from VASP OUTCAR file☆11Updated 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
- A software to calculate thermal conductivity quickly and accurately☆35Updated 5 years ago
- First-principles calculated elastic and mechanical properties of 2D materials and their heterostructures☆16Updated last year
- A fully automated approach to determine the melting temperature of crystalline materials☆18Updated 10 months ago
- Software to calculate magnetostriction coefficients and magnetoelastic constants☆13Updated last year
- A tool for performing post-processing of lammps log files☆13Updated 3 years ago
- A computational framework to automate point defect calculations☆36Updated 7 years ago
- Python Processing Tool for Vasp Ipnut/Output☆13Updated last year
- pyiron_atomistics - an integrated development environment (IDE) for atomistic simulation in computational materials science.☆45Updated last week
- Thermodynamics of solids in the quasiharmonic approximation.☆37Updated last month
- Tools for phase field crystal modeling of two-dimensional materials.☆19Updated 5 years ago
- ☆11Updated 5 years ago
- Derivation and construction of a thermodynamic phase diagram for ternary alloy systems with 2 or 3 phases☆18Updated 4 years ago
- Tutorial material for hands-on sessions (work in progress)☆25Updated 3 years ago
- Radial Distribution Function(rdf) 镜像分布函数计算☆15Updated 4 years ago
- ☆20Updated last year
- Installation steps for various programs like VASP, LAMMPS, Quantum Espresso, Siesta in parallel☆14Updated 4 years ago
- Repository for UCSD NANO 266 Quantum Mechanical Modelling of Materials☆22Updated 6 months ago
- Electro-Chemical Optimizer☆10Updated 2 months ago
- A real-space DFT code☆16Updated 4 years ago
- Phonon for AiiDA☆20Updated 3 months ago
- This program calculates the main correlation functions of a material: Radial Distribution Function (J(r)), Pair Distribution Function (g(…☆17Updated 2 weeks ago
- ☆20Updated last year
- Course repository for 06-623☆13Updated 5 years ago
- A general parser for VASP☆13Updated last week
- A Basic Symmetry Module (Python)☆17Updated last month
- Onsager coefficients for interstitial and vacancy-mediated diffusion☆11Updated 4 months ago