frankNiessen / ASE_VASP_automationLinks
Automation of VASP DFT workflows with ASE - application scripts
☆13Updated 2 years ago
Alternatives and similar repositories for ASE_VASP_automation
Users that are interested in ASE_VASP_automation are comparing it to the libraries listed below
Sorting:
- 高通量建立vasp模型和批量分析模型性质(High throughput VASP model and batch analysis model properties)☆13Updated 4 years ago
- The FPTE package is a collection of tools for finite pressure temperature elastic constants calculation. Features include, but are not l…☆17Updated last year
- Random symmetric initialization of crystals☆25Updated 8 years ago
- VASP - Localized Orbital Locator + Electron Localizability Indicator☆18Updated 3 years ago
- Python package for calculating thermodynamic potentials from first-principles calculations☆14Updated 2 years ago
- A crystallographic visualizer for Python, compatible with files from common softwares like Quantum ESPRESSO, VASP, CP2K, etc.☆20Updated last year
- Calculate 3rd order elastic constant.☆13Updated 9 months ago
- Quick tools for materials chemistry☆19Updated last year
- ☆22Updated 2 years ago
- Tutorials of codes such as VASP, Quantum Espresso and Lammps☆14Updated 4 months ago
- Python scripts to postprocess Quantum Espresso calclations.☆20Updated 5 years ago
- Scripts for analyzing VASP output and preparing VASP input, especially for NEB calculations.☆20Updated 6 years ago
- Vizualisation of Atomic Contributions to Phonon Modes☆13Updated last year
- Repository for 2022 Summer DFT for Catalysis i-CoMSE workshop☆14Updated 2 years ago
- Python package for enhancing VASP AIMD simulations and analysis☆13Updated 6 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 …☆22Updated 8 months ago
- A collection of tips, scripts, tools and files to improve your workflow, or simply help you start with ab initio Molecular Dynamics (AIMD…☆27Updated 2 years ago
- python code to calculate inelastic-neutron-scattering dynamic structure factor, S(Q,w), from molecular dynamics trajectories using parall…☆22Updated 5 months ago
- The thermal conductivity of a molecular dynamics system is calculated using the Green-Kubo fluctuation Dissipation Theorem☆14Updated 4 years ago
- STM-2DScan.py is a postprocessing script for VASP code to generate STM images based on DFT-calculations. It firstly imports volumetric d…☆15Updated 5 years ago
- Topological analysis for Li local space, site, pathway in crystal structures☆13Updated 5 years ago
- Calculation of phonon participation rates - used to characterize atomic vibrational information including the degree of localization and …☆24Updated last month
- Tools for Phono(3)py power users.☆34Updated 2 years ago
- ☆13Updated 3 years ago
- SLABCC: Total energy correction code for charged periodic slab models. Project is currently maintained at https://codeberg.org/meisam/sla…☆17Updated 11 months ago
- Python Package to Calculate IR Intensities from the Dipole Approximation with Phonopy and VASP☆29Updated 4 years ago
- Python library for computing electron-phonon renormalizations from finite displacements☆11Updated last year
- Restructure single parabolic band(RSPB) model used for thermoelectricity☆10Updated 5 months ago
- A set of tools used for setup, analysis and post-processing of Density Functional Theory (DFT) calculations performed with the VASP packa…☆17Updated 7 years ago
- MAISE Module for Ab Initio Structure Evolution (MAISE)☆36Updated 3 months ago