Collecting a variety of Agent-Ready tool modules
☆81Apr 9, 2026Updated 3 weeks 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 9 months ago
- DenseGNN: universal and scalable deeper graph neural networks for high-performance property prediction in crystals and molecules☆30Jan 3, 2025Updated last year
- DeePTB: A deep learning package for tight-binding Hamiltonian with ab initio accuracy.☆111Mar 19, 2026Updated last month
- This is a mirror repository of gpu4pyscf. Please refer to https://github.com/pyscf/gpu4pyscf for the latest development.☆16Updated this week
- ☆13Mar 27, 2026Updated last month
- 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.
- How-to perform LAMMPS simulations☆16Nov 27, 2023Updated 2 years ago
- UrbanKGent is an urban knowledge graph construction agent.☆67Oct 14, 2025Updated 6 months ago
- ☆18Updated this week
- URL links to phonondb data☆38Feb 16, 2026Updated 2 months ago
- Materials Science Scripts☆13Aug 28, 2025Updated 8 months ago
- Language-interfaced fine-tuning for chemistry☆45Nov 30, 2023Updated 2 years ago
- 一个简洁高效的 AI 命令行助手，支持对话、命令生成、文件处理。☆17Sep 16, 2025Updated 7 months ago
- Dflow is a Python framework for constructing scientific computing workflows (e.g. concurrent learning workflows) employing Argo Workflows…☆81Jan 21, 2026Updated 3 months ago
- an automatic reaction network generator for reactive molecular dynamics simulation☆98Apr 27, 2026Updated last week
- Deploy on Railway without the complexity - Free Credits Offer • AdConnect your repo and Railway handles the rest with instant previews. Quickly provision container image services, databases, and storage volumes.
- Using Pubmed data and tf.keras to predict if an ophthalmology paper will make it into a top 15 journal☆10May 4, 2020Updated 6 years ago
- ☆12Jan 24, 2024Updated 2 years ago
- 基于python的PLUMED的可视化界面开发☆13Jan 8, 2025Updated last year
- ☆18Aug 13, 2024Updated last year
- Tool to analyze the charge evolution in a reaction pathway as derived from the nudged elastic band (NEB) method in VASP☆15Jan 2, 2022Updated 4 years ago
- A Platform for Laboratory Automation.☆149Apr 28, 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
- ☆77Mar 19, 2026Updated last month
- Script version of Soft Potato, the electrochemistry simulator.☆13Dec 17, 2025Updated 4 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.
- Contains models developed for capacity estimation of batteries using EIS Impedance Curves and CC-CV Charging curves☆10Nov 3, 2022Updated 3 years ago
- ☆25Apr 15, 2025Updated last year
- Diffcalc: a diffraction condition calculator for X-ray or neutron diffractometer control☆22Apr 13, 2026Updated 3 weeks ago
- Example for latex to word using Pandoc☆14Apr 23, 2022Updated 4 years ago
- ☆12Sep 24, 2024Updated last year
- A repository to hold forcefields for molecular mechanics calculations with RASPA☆17Mar 27, 2025Updated last year
- [TMLR] CodePDE: An Inference Framework for LLM-driven PDE Solver Generation☆77Feb 12, 2026Updated 2 months ago
- An electronic structure package based on either plane wave basis or numerical atomic orbitals.☆260Updated this week
- Molecular conformer generation using enhanced sampling methods☆20Jul 28, 2025Updated 9 months 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.
- ☆22Sep 1, 2025Updated 8 months ago
- Computational tools for simulation of high-entropy alloy surfaces☆19Jun 17, 2025Updated 10 months ago
- Implementation for "DeltaPhi: Learning Physical Trajectory Residual for PDE Solving"☆13Jun 17, 2024Updated last year
- Neural network approximators of linear algebra operations on GPU with PyTorch☆17May 30, 2022Updated 3 years ago
- CancerMIRNome - an interactive analysis and visualization database for miRNome profiles of human cancer☆12Aug 9, 2024Updated last year
- Spatial Tumor Microenvironment (SpatialTME) database is a comprehensive database designed for characterize tumor spatial microenvironment…☆13Dec 4, 2023Updated 2 years ago
- Code to compute electronic and steric features to create a database of ligands and their properties☆19Jan 11, 2022Updated 4 years ago