icomse / DFT_summer_2022
Repository for 2022 Summer DFT for Catalysis i-CoMSE workshop
☆13Updated last year
Alternatives and similar repositories for DFT_summer_2022
Users that are interested in DFT_summer_2022 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)☆12Updated 3 years ago
- Vizualisation of Atomic Contributions to Phonon Modes☆12Updated 6 months ago
- Tutorials of codes such as VASP, Quantum Espresso and Lammps☆13Updated last month
- Introductory course on the Vienna Ab Initio Simulation Package (VASP) given by Dr. Federico Dattila at the Institute of Chemical Research…☆20Updated 2 years ago
- A collection of tips, scripts, tools and files to improve your workflow, or simply help you start with ab initio Molecular Dynamics (AIMD…☆21Updated 2 years ago
- zeo++ fork of the LSMO☆14Updated 2 years ago
- a workflow to do constant potential thermodynamic integration in VASP☆10Updated 5 months ago
- A Python package for enhancing VASP AIMD simulations and analysis☆12Updated 3 weeks ago
- Scripts for analyzing VASP output and preparing VASP input, especially for NEB calculations.☆20Updated 6 years ago
- A simple walkthrough and template for NEB runs on VASP.☆16Updated 3 years ago
- Molecular dynamics package designed for the SIESTA DFT code.☆15Updated last month
- The RASPA plugin for the AiiDA workflow and provenance engine. http://www.aiida.net☆11Updated last year
- DefAP is a program developed to facilitate the exploration of a material's defect chemistry. A large number of features are provided and …☆20Updated 3 weeks ago
- Training code used to optimize reaxff force field (via LAMMPS)☆19Updated 8 years ago
- python code to calculate inelastic-neutron-scattering dynamic structure factor, S(Q,w), from molecular dynamics trajectories using parall…☆18Updated last week
- This GitHub repository contains additional information supporting published manuscripts☆17Updated 8 months ago
- ☆16Updated 3 years ago
- An interactive viewer☆14Updated 4 years ago
- Calculate Spectrum Based on Fast Fourier Transform (FFT) of the Velocity Autocorrelation Function (VACF).☆26Updated last year
- A set of tools used for setup, analysis and post-processing of Density Functional Theory (DFT) calculations performed with the VASP packa…☆16Updated 7 years ago
- VASP - Localized Orbital Locator + Electron Localizability Indicator☆17Updated 2 years ago
- A software package for the high throughput construction, analysis, and featurization of two- and three-dimensional perovskite systems.☆27Updated 8 months ago
- LAMMPS plugin for AiiDA☆25Updated last week
- A crystallographic visualizer for Python, compatible with files from common softwares like Quantum ESPRESSO, VASP, CP2K, etc.☆21Updated 7 months ago
- ☆25Updated 5 months ago
- A lightweight python package for reading and writing VASP ML_AB files☆36Updated 3 months ago
- cif2cell compatible with Python 3+☆11Updated 2 years ago
- Python Package to Calculate IR Intensities from the Dipole Approximation with Phonopy and VASP☆29Updated 3 years ago
- The FPTE package is a collection of tools for finite pressure temperature elastic constants calculation. Features include, but are not l…☆17Updated 4 months ago
- Global Optimizer for Clusters, Interfaces, and Adsorbates☆28Updated 2 months ago