yuanyue-liu-group / CP-VASPLinks
☆48Updated 11 months ago
Alternatives and similar repositories for CP-VASP
Users that are interested in CP-VASP are comparing it to the libraries listed below
Sorting:
- ☆61Updated 4 months ago
- ASE interface for fully constant potential with VASP☆35Updated 11 months ago
- ☆67Updated 2 years ago
- ☆43Updated 7 years ago
- Dealing with slabs for first principles calculations of surfaces☆64Updated last year
- A lightweight python package for reading and writing VASP ML_AB files☆39Updated 6 months ago
- Python library for point-defect calculations in non-metallic solids based on first-principle calculations with the VASP code.☆62Updated 2 weeks ago
- Global Optimizer for Clusters, Interfaces, and Adsorbates☆28Updated 6 months ago
- A python class for parsing VASP XDATCAR from molecular dynamics☆25Updated last year
- A collection of tips, scripts, tools and files to improve your workflow, or simply help you start with ab initio Molecular Dynamics (AIMD…☆25Updated 2 years ago
- ☆36Updated 5 years ago
- A python interface of NEP☆61Updated 8 months ago
- ☆29Updated 2 years ago
- Defect analysis modules for pymatgen☆54Updated last week
- Defect structure-searching employing chemically-guided bond distortions☆105Updated 3 weeks ago
- A collection of tips, scripts, tools, and files to enable a better workflow for phonon calculations using VASP and phonopy.☆34Updated 3 years ago
- The package TransOpt makes it possible for VASP users to calculate electrical transport properties (Seebeck coefficients, electrical cond…☆55Updated 3 years ago
- A tool for streamlining data analysis and visualisation for thermoelectrics and charge carrier transport in computational materials scien…☆52Updated 4 months ago
- Band structure unfolding made easy!☆55Updated last week
- CP2K Editor is a simple GUI for creating input files in the atomistic program CP2K. It is a easy and fast way to create the complex input…☆55Updated 6 years ago
- ☆57Updated 3 years ago
- LAMMPS plugins for thermal conductivity and density of states calculation☆48Updated 6 years ago
- A Toolkit for GPUMD&NEP☆43Updated last week
- Site-Occupation Disorder☆44Updated 5 months ago
- a workflow to do constant potential thermodynamic integration in VASP☆11Updated 8 months ago
- This GitHub repository contains additional information supporting published manuscripts☆17Updated last year
- Machine-Learning-Based Interatomic Potentials for Catalysis: an Universal Catalytic Large Atomic Model☆38Updated 3 months ago
- Visualize vibrational modes from VASP calculations☆43Updated 7 months ago
- VASP Convergence Testing (for Energy & Dielectric Constants)☆55Updated last year
- Python package to analyse the structural dynamics of perovskites☆44Updated 3 weeks ago