General outline of how to perform DFT calculation using VASP with some advanced calculation topics as well
☆17Sep 16, 2018Updated 7 years ago
Alternatives and similar repositories for VASP-DFT-Tutorial
Users that are interested in VASP-DFT-Tutorial are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- ☆12Nov 8, 2025Updated 7 months ago
- Benchmark CPUs and GPUs by running molecular dynamics simulations in LAMMPS☆15Oct 25, 2022Updated 3 years ago
- Data files which may be used to test examples accompanying the book "Computer Simulation of Liquids" by Michael P. Allen and Dominic J. T…☆15Oct 7, 2017Updated 8 years ago
- iRASPA for linux and windows☆37Aug 27, 2024Updated last year
- Manager for first-principles calculations☆18Updated this week
- Managed Kubernetes at scale on DigitalOcean • AdDigitalOcean Kubernetes includes the control plane, bandwidth allowance, container registry, automatic updates, and more for free.
- Repository for 2022 Summer DFT for Catalysis i-CoMSE workshop☆14Jul 13, 2023Updated 2 years ago
- Visualizations☆14Jan 10, 2022Updated 4 years ago
- Blender extensions for illustrations of phonons☆69Mar 6, 2019Updated 7 years ago
- Lava is a general-purpose calculator that provides a python interface to enable one-click calculation of the many common properties with …☆17May 31, 2022Updated 4 years ago
- Repository for material from the 2020 MC/MD Summer Workshop☆14Jul 12, 2024Updated last year
- An introduction to DFT.☆14May 17, 2024Updated 2 years ago
- Tools related to X-ray absorption spectroscopy (XAS)☆19Jul 5, 2024Updated last year
- ☆10Sep 26, 2025Updated 8 months ago
- Pymatgen-based script to collect structural descriptors from many atomic structures.☆13Nov 29, 2025Updated 6 months ago
- Serverless GPU API endpoints on Runpod - Get Bonus Credits • AdSkip the infrastructure headaches. Auto-scaling, pay-as-you-go, no-ops approach lets you focus on innovating your application.
- ☆17Aug 29, 2017Updated 8 years ago
- Assets for the 2017 Materials Project workshop☆22Nov 27, 2017Updated 8 years ago
- Tracking citations of atomistic simulation engines☆27Apr 18, 2026Updated last month
- ☆13Apr 12, 2023Updated 3 years ago
- Non-covalent index plots in molecular systems.☆21Sep 6, 2017Updated 8 years ago
- A program for quick X-Ray Diffraction (XRD) pattern visualization. Now with crystallite size calculation using Scherrer equation.☆30Nov 23, 2022Updated 3 years ago
- Abinit tutorials based on AbiPy☆18Mar 30, 2022Updated 4 years ago
- bands4vasp -- post processing package for the analysis of unfolded eigenstates in VASP, and much more: band structures, 2D and 3D Fermi s…☆15May 18, 2026Updated 3 weeks ago
- Docs and examples for Quantum-Espresso☆17May 25, 2017Updated 9 years ago
- Deploy to Railway using AI coding agents - Free Credits Offer • AdUse Claude Code, Codex, OpenCode, and more. Autonomous software development now has the infrastructure to match with Railway.
- Workshop - Analysis of Molecular Dynamics Simulation Using Python☆20Aug 14, 2020Updated 5 years ago
- Convert PDB files to LAMMPS data and force field files.☆20Oct 9, 2017Updated 8 years ago
- A set of tools used for setup, analysis and post-processing of Density Functional Theory (DFT) calculations performed with the VASP packa…☆17Feb 5, 2018Updated 8 years ago
- Convert files from the ATB repository to LAMMPS format☆22Aug 26, 2025Updated 9 months ago
- A Python package for the creation of input files for CP2K, MACE-torch, MatterSim, SevenNet, ORB and Grace as well as the post-processing …☆26May 5, 2026Updated last month
- Examples demonstrating how to reproduce the results in the paper.☆72Nov 6, 2024Updated last year
- This GitHub repository contains additional information supporting published manuscripts☆21Sep 9, 2024Updated last year
- ☆27Jun 23, 2024Updated last year
- Examples of using the Atomic Simulation Environment☆39Feb 15, 2016Updated 10 years ago
- Deploy to Railway using AI coding agents - Free Credits Offer • AdUse Claude Code, Codex, OpenCode, and more. Autonomous software development now has the infrastructure to match with Railway.
- Introductory course on the Vienna Ab Initio Simulation Package (VASP) given by Dr. Federico Dattila at the Institute of Chemical Research…☆33Oct 30, 2022Updated 3 years ago
- python simulation interface for molecular modeling☆107Jun 26, 2022Updated 3 years ago
- Python package that enables high throughput analysis of interfaces(two dimensional materials, hetero-structures, nanoparticles with and w…☆76Feb 3, 2024Updated 2 years ago
- ☆42Feb 21, 2024Updated 2 years ago
- Nagoya Atomistic-simulation Package (NAP). Why don't you take a NAP? ;)☆23Jun 2, 2026Updated last week
- An optimization framework using Latin Hypercube Design and deep learning to explore high-dimensional parameter spaces.☆30Oct 18, 2023Updated 2 years ago
- Notes on Electronic Structure Theory (CHEM532)☆25Feb 14, 2025Updated last year