Python Scripts for the book: Ab Initio Simulations in Materials Science: Hands-On Introduction to Electronic Structure Modeling with VASP https://www.amazon.com/dp/B0FGSNL5QR
☆15Jul 31, 2025Updated 11 months ago
Alternatives and similar repositories for vaspbook-python-scripts
Users that are interested in vaspbook-python-scripts are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- SHRY (Suite for High-throughput generation of models with atomic substitutions implemented by python) is a tool for generating unique ord…☆15Feb 16, 2026Updated 5 months ago
- This code contributes to predict any properties (heat of formation and crystal data) from a DFT learning database by a supervised machine…☆10Aug 25, 2021Updated 4 years ago
- Geometrical Counter-Poise Correction☆14Nov 19, 2024Updated last year
- ThermoElectric is a computational framework that computes electron transport coefficients.☆24Sep 23, 2024Updated last year
- Modified Shepard Algorithm for Interpolation of Scattered Multivariate Data☆11May 28, 2022Updated 4 years ago
- Managed hosting for WordPress and PHP on Cloudways • AdManaged hosting for WordPress, Magento, Laravel, or PHP apps, on multiple cloud providers. Deploy in minutes on Cloudways by DigitalOcean.
- Solvent accessible surface area calculation☆21Mar 12, 2025Updated last year
- SLMat: ServerLess Materials Design Toolkit, Preprint: https://doi.org/10.26434/chemrxiv-2024-fqq27☆21Feb 4, 2026Updated 5 months ago
- Modeling light transport in turbid media☆13Dec 3, 2023Updated 2 years ago
- Package containing several workflows to compute molecular properties for nanomaterials☆12Jun 28, 2024Updated 2 years ago
- ☆11Dec 20, 2023Updated 2 years ago
- Benchmarking Large Language Models for Materials Science Tools☆16Sep 18, 2025Updated 10 months ago
- some tools for post-processing VASP output files.☆12Mar 24, 2021Updated 5 years ago
- A Graph Neural Network for molecular property prediction with four levels of Interpretability.☆40Apr 11, 2026Updated 3 months ago
- Semiclassical quantum dynamics code☆15Feb 6, 2026Updated 5 months ago
- Virtual machines for every use case on DigitalOcean • AdGet dependable uptime with 99.99% SLA, simple security tools, and predictable monthly pricing with DigitalOcean's virtual machines, called Droplets.
- ☆20Oct 27, 2024Updated last year
- Python script to plot periodic trends as a heat map over the periodic table of elements☆119Nov 7, 2025Updated 8 months ago
- Fast continuum solvation based on domain decomposition☆30May 20, 2026Updated 2 months ago
- An open source application for the quick analysis of titration data.☆12May 1, 2021Updated 5 years ago
- ☆39Jul 20, 2019Updated 7 years ago
- generative neural network trained with physics knowledge☆14Mar 8, 2021Updated 5 years ago
- Spherical nanoindentation stress-strain analysis☆11Nov 7, 2016Updated 9 years ago
- Computational Chemistry Input Generator☆52Jun 11, 2026Updated last month
- Residual Component Analysis☆10Jul 4, 2017Updated 9 years ago
- Proton VPN Special Offer - Get 70% off • AdSpecial partner offer. Trusted by over 100 million users worldwide. Tested, Approved and Recommended by Experts.
- DistMesh - A Simple Mesh Generator in MATLAB☆15Apr 29, 2013Updated 13 years ago
- Electronegativity equilibration model for atomic partial charges☆26Updated this week
- ☆18Jul 29, 2024Updated last year
- Batched optimisation algorithms for neural network potential driven molecular dynamics.☆17Nov 27, 2025Updated 7 months ago
- pymatgen-analysis-alloys is an add-on package for pymatgen intended to contain useful classes for describing alloy systems and analyzing …☆19Apr 24, 2026Updated 2 months ago
- Equivariant network to predict activation barriers and molecular orbitals through coefficients of molecular orbitals.☆14Feb 13, 2024Updated 2 years ago
- WanTiBEXOS code repository☆18Updated this week
- TSCoDe is a systematical conformational embedder for small molecules. It helps computational chemists build transition states and binding…☆14Jan 6, 2025Updated last year
- DeepH-dock seamlessly integrates deep learning with first-principles calculations. It serves as a modular and extensible bridge, function…☆38Updated this week
- Managed Kubernetes at scale on DigitalOcean • AdDigitalOcean Kubernetes includes the control plane, bandwidth allowance, container registry, automatic updates, and more for free.
- A generalized deep learning approach for local structure identification in molecular simulations. See https://doi.org/10.1039/C9SC02097G …☆17Jun 25, 2020Updated 6 years ago
- Make periodic table map plots and pettifor-style trend plots.☆28Apr 9, 2018Updated 8 years ago
- Python tools for quantum chemical calculations☆21Jan 19, 2024Updated 2 years ago
- A TUI Pager for Markdown, a tool similar to man(1) or most(1), but renders Markdown in-terminal☆17Apr 19, 2024Updated 2 years ago
- Reinforcement Learning-Guided Polymer Gen- eration for Multi-Objective Gas Membrane Discovery☆16Jun 5, 2026Updated last month
- This repository is no longer maintained. For the latest updates and continued development, please visit: https://github.com/atomgptlab/ja…☆97Jul 10, 2025Updated last year
- Pymatgen Core☆21Updated this week