Collecting a variety of Agent-Ready tool modules
☆90Apr 9, 2026Updated 5 months ago
Alternatives and similar repositories for AI4S-agent-tools
Users that are interested in AI4S-agent-tools are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- An open project initiated by the DeepModeling community focused on constructing intelligent agents for scientific research. It is committ…☆39Jul 24, 2025Updated last year
- MCP tools to connect LLMs and ABACUS jobs☆28Apr 7, 2026Updated 5 months ago
- ☆20Feb 6, 2026Updated 7 months ago
- ☆20Apr 13, 2026Updated 5 months ago
- Fine-tuning and distillation workflow for pretrained atomic potentials☆42Jul 15, 2026Updated 2 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.
- 基于python的PLUMED的可视化界面开发☆14Jan 8, 2025Updated last year
- 2nd generation of the Deep Potential GENerator☆43Sep 21, 2026Updated last week
- ☆20Sep 5, 2026Updated 3 weeks ago
- Dflow is a Python framework for constructing scientific computing workflows (e.g. concurrent learning workflows) employing Argo Workflows…☆83Jan 21, 2026Updated 8 months ago
- A Platform for Laboratory Automation.☆178Sep 24, 2026Updated last week
- Repo of GAME-Net-UQ, a graph neural network with uncertainty quantification for predicting the DFT energy of adsorbed intermediates and t…☆20Mar 23, 2026Updated 6 months ago
- an automatic reaction network generator for reactive molecular dynamics simulation☆103Updated this week
- An electronic structure package based on either plane wave basis or numerical atomic orbitals.☆294Updated this week
- Deep neural networks for density functional theory Hamiltonian.☆14Apr 11, 2024Updated 2 years ago
- Deploy open-source AI quickly and easily - Special Bonus Offer • AdRunpod Hub is built for open source. One-click deployment and autoscaling endpoints without provisioning your own infrastructure.
- Automatic Prediction of Peak Optical Absorption Wavelengths in Molecules using Convolutional Neural Networks☆15Sep 2, 2024Updated 2 years ago
- Machine learning interatomic potential for condensed-phase reactive chemistry☆23Jun 6, 2024Updated 2 years ago
- DenseGNN: universal and scalable deeper graph neural networks for high-performance property prediction in crystals and molecules☆30Jan 3, 2025Updated last year
- AI Skills Library for Materials Science & Computational Physics☆19Feb 9, 2026Updated 7 months ago
- Automated discovery of reaction Mechanisms and Kinetics☆36Sep 26, 2026Updated last week
- ☆30Jul 15, 2025Updated last year
- ☆17Aug 18, 2026Updated last month
- eXtended Equivairant Graph Neural Network☆17Jul 23, 2025Updated last year
- A collection of simulation recipes for the atomic-scale modeling of materials and molecules☆55Updated this week
- AI Agents on DigitalOcean Gradient AI Platform • AdBuild production-ready AI agents using customizable tools or access multiple LLMs through a single endpoint. Create custom knowledge bases or connect external data.
- We identify a ferroelectric topological structure, termed "dipole spiral," which exhibits a giant intrinsic piezoelectric response (>320 …☆10Aug 28, 2024Updated 2 years ago
- ASE interface for fully constant potential with VASP☆46Oct 14, 2024Updated last year
- ☆70Dec 9, 2024Updated last year
- An SE(3)-invariant autoencoder for generating the periodic structure of materials [ICLR 2022]☆26Oct 8, 2024Updated last year
- A Foundation Model for Crystal Structure Generation and Prediction☆154Mar 31, 2026Updated 6 months ago
- LibRPA is a library offering access to physical properties computed using many-body perturbation theory.☆21Sep 24, 2026Updated last week
- DefAP is a program developed to facilitate the exploration of a material's defect chemistry. A large number of features are provided and …☆22Apr 30, 2025Updated last year
- VASP Convergence Testing (for Energy & Dielectric Constants)☆60May 23, 2026Updated 4 months ago
- An interface between the Materials Project software suite and the Schrodinger Python API, designed to allow for high-throughput execution…☆13Apr 8, 2024Updated 2 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.
- ☆10Mar 5, 2025Updated last year
- ☆130Jul 7, 2026Updated 2 months ago
- ☆22Nov 29, 2021Updated 4 years ago
- EvoMaster: A Foundational Evolving Agent Framework for Agentic Science at Scale.☆227May 28, 2026Updated 4 months ago
- Machine-Learning-Based Interatomic Potentials for Catalysis: an Universal Catalytic Large Atomic Model☆59Jul 11, 2026Updated 2 months ago
- An automatic tool utilizing multi agent framework CrewAI and MCP for VASP calculation.☆116Oct 18, 2025Updated 11 months ago
- Intergrating Atomistic Skills into Agentic IDEs (Cursor, Claude Code, Codex, Google Antigravity, Hermes Agent, etc)☆174Updated this week