Collecting a variety of Agent-Ready tool modules
☆88Apr 9, 2026Updated 4 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…☆38Jul 24, 2025Updated last year
- MCP tools to connect LLMs and ABACUS jobs☆27Apr 7, 2026Updated 4 months ago
- ☆20Feb 6, 2026Updated 6 months ago
- ☆19Apr 13, 2026Updated 4 months ago
- 基于python的PLUMED的可视化界面开发☆14Jan 8, 2025Updated last year
- 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.
- Fine-tuning and distillation workflow for pretrained atomic potentials☆41Jul 15, 2026Updated last month
- 2nd generation of the Deep Potential GENerator☆43Aug 3, 2026Updated 3 weeks ago
- ☆20Updated this week
- Dflow is a Python framework for constructing scientific computing workflows (e.g. concurrent learning workflows) employing Argo Workflows…☆81Jan 21, 2026Updated 7 months ago
- A Platform for Laboratory Automation.☆173Updated this week
- Repo of GAME-Net-UQ, a graph neural network with uncertainty quantification for predicting the DFT energy of adsorbed intermediates and t…☆19Mar 23, 2026Updated 5 months ago
- an automatic reaction network generator for reactive molecular dynamics simulation☆102Updated this week
- An electronic structure package based on either plane wave basis or numerical atomic orbitals.☆284Updated this week
- Deep neural networks for density functional theory Hamiltonian.☆14Apr 11, 2024Updated 2 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.
- Automatic Prediction of Peak Optical Absorption Wavelengths in Molecules using Convolutional Neural Networks☆15Sep 2, 2024Updated last year
- 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☆17Feb 9, 2026Updated 6 months ago
- Automated discovery of reaction Mechanisms and Kinetics☆33Jul 24, 2026Updated 3 weeks ago
- ☆30Jul 15, 2025Updated last year
- ☆17Updated this week
- eXtended Equivairant Graph Neural Network☆17Jul 23, 2025Updated last year
- A collection of simulation recipes for the atomic-scale modeling of materials and molecules☆54Updated this week
- 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.
- ASE interface for fully constant potential with VASP☆45Oct 14, 2024Updated last year
- ☆67Dec 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☆151Mar 31, 2026Updated 4 months ago
- LibRPA is a library offering access to physical properties computed using many-body perturbation theory.☆20Aug 2, 2026Updated 3 weeks ago
- 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 3 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
- ☆10Mar 5, 2025Updated last year
- 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.
- ☆127Jul 7, 2026Updated last month
- ☆22Nov 29, 2021Updated 4 years ago
- Intergrating Atomistic Skills into Agentic IDEs (Cursor, Claude Code, Google Antigravity, OpenClaw, etc)☆150Updated this week
- EvoMaster: A Foundational Evolving Agent Framework for Agentic Science at Scale.☆218May 28, 2026Updated 2 months ago
- Machine-Learning-Based Interatomic Potentials for Catalysis: an Universal Catalytic Large Atomic Model☆58Jul 11, 2026Updated last month
- An automatic tool utilizing multi agent framework CrewAI and MCP for VASP calculation.☆113Oct 18, 2025Updated 10 months ago
- Paper list of agent for science☆290Jun 27, 2026Updated last month