An automatic tool utilizing multi agent framework CrewAI and MCP for VASP calculation.
☆115Oct 18, 2025Updated 11 months ago
Alternatives and similar repositories for VASPilot
Users that are interested in VASPilot are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- ☆29Aug 31, 2026Updated 3 weeks ago
- A tool for constructing accurate machine learning force fields in moir\'e systems☆21Feb 12, 2026Updated 7 months ago
- Utility scripts and programs for VASP calculations☆32Updated this week
- Python package to simulate differential absorption spectra of crystals from first principles☆34Dec 21, 2025Updated 9 months ago
- ☆80Oct 8, 2024Updated last year
- 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.
- Automation of VASP DFT workflows with ASE - application scripts☆23May 24, 2023Updated 3 years ago
- atomate2 is a library of computational materials science workflows☆351Updated this week
- to solve the aBR decomposition online for an unconventional material or obstructed atomic insulator (OAI). "Unconventional materials", Sc…☆13Jul 28, 2022Updated 4 years ago
- Python package for detecting spin space group on top of spglib☆25Oct 29, 2025Updated 10 months ago
- Agent skill for LAMMPS simulation setup, force-field checks, restarts, and scheduler scripts.☆25Mar 10, 2026Updated 6 months ago
- A real-space DFT code☆15Dec 4, 2020Updated 5 years ago
- This is a conditionally generative model for crystal structures based on a modified version of CDVAE.☆44Apr 13, 2026Updated 5 months ago
- A widget to visualize and edit atomic structures in Jupyter Notebook☆52Feb 20, 2026Updated 7 months ago
- AI-driven workbench for computational materials science — interactive 3D structure viewer, natural-language CatBot assistant, visual DAG …☆204Updated this week
- Managed Kubernetes at scale on DigitalOcean • AdDigitalOcean Kubernetes includes the control plane, bandwidth allowance, container registry, automatic updates, and more for free.
- MatterSim: A deep learning atomistic model across elements, temperatures and pressures.☆598Aug 20, 2026Updated last month
- Tool to analyze the charge evolution in a reaction pathway as derived from the nudged elastic band (NEB) method in VASP☆16Jan 2, 2022Updated 4 years ago
- A LOBSTER's postprocessor that can automatically plot the output from Local-Orbital Basis Suite Towards Electronic-Structure Reconstructi…☆22Sep 23, 2025Updated last year
- ☆94Apr 16, 2025Updated last year
- Agent skills to run computational-chemistry tasks, used in OpenClaw☆145Sep 21, 2026Updated last week
- DFT dataset and machine learning models for high entropy alloys☆33Apr 19, 2024Updated 2 years ago
- Helpers for working with pymatgen structure graphs.☆11Feb 4, 2025Updated last year
- A package to process electrochemical results from atomistic simulations.☆17Jun 5, 2026Updated 3 months ago
- AI Skills Library for Materials Science & Computational Physics☆19Feb 9, 2026Updated 7 months ago
- 1-Click AI Models by DigitalOcean Gradient • AdDeploy popular AI models on DigitalOcean Gradient GPU virtual machines with just a single click. Zero configuration with optimized deployments.
- Active learning for Record-Setting Alloy☆18Apr 26, 2025Updated last year
- A plugin to AiiDA for running simulations with VASP☆65Updated this week
- ☆50Sep 16, 2025Updated last year
- An E(3) equivariant Graph Neural Network for predicting electronic Hamiltonian matrix☆224Sep 18, 2026Updated last week
- ☆13Jan 4, 2024Updated 2 years ago
- Atomic Coordinate Toolkit for visualizing and editing atomic structures inside VS Code.☆23Jul 17, 2026Updated 2 months ago
- Fully validating pure-python CP2K input file tools including preprocessing capabilities☆62Sep 21, 2026Updated last week
- A code to generate atomic structure with symmetry☆392Sep 9, 2026Updated 2 weeks ago
- IRVSP: to obtain irreducible representations of electronic states in the VASP, Comput. Phys. Comm. 261, 107760 (2021). https://doi.org/10…☆137May 26, 2026Updated 4 months 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.
- The CP2K plugin for the AiiDA workflow and provenance engine.☆26Updated this week
- Visualizations☆14Jan 10, 2022Updated 4 years ago
- Agentic framework combining the power of LLMs with domain-specific tools for materials science, enabling property extraction, simulations…☆25May 1, 2025Updated last year
- Scripts to extract various properties from VASP OUTCAR file☆12Jul 30, 2023Updated 3 years ago
- Collective atomic modulation analysis with irreducible space-group representation☆18Updated this week
- Pretrained universal neural network potential for charge-informed atomistic modeling https://chgnet.lbl.gov☆413Sep 15, 2026Updated last week
- Generate random alloys and compute various properties☆72May 26, 2026Updated 4 months ago