Agentic framework combining the power of LLMs with domain-specific tools for materials science, enabling property extraction, simulations, and crystal structure generation to accelerate innovative material design and analysis.
☆18May 1, 2025Updated last year
Alternatives and similar repositories for MatSci-LLM-Agents
Users that are interested in MatSci-LLM-Agents are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- Large Language Model for Catalyst Property Prediction☆28Mar 8, 2024Updated 2 years ago
- This repository gathers the SchNet4AIM code along with some instructions and readme files.☆15Mar 13, 2024Updated 2 years ago
- PaiNN in jax☆11Jan 14, 2025Updated last year
- Polymer property prediction with GNNs and deep set learning.☆34May 31, 2023Updated 3 years ago
- ☆17Jun 24, 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.
- GNN property predictor -> molecular generator☆34Aug 14, 2025Updated 10 months ago
- A Pymatgen IO module for setting up OpenMM simulations.☆11Mar 15, 2024Updated 2 years ago
- Atomistic Line Graph Neural Network https://scholar.google.com/citations?user=9Q-tNnwAAAAJ https://www.youtube.com/@dr_k_choudhary☆327Aug 25, 2025Updated 10 months ago
- USEEK: Unsupervised SE(3)-Equivariant 3D Keypoints for Generalizable Manipulation (ICRA2023)☆21Feb 9, 2023Updated 3 years ago
- A high-performance software package for training and evaluating machine-learned XC functionals using the CIDER framework☆20Jun 15, 2026Updated 3 weeks ago
- The official CLI for interacting with WorkOS APIs.☆35Feb 25, 2026Updated 4 months ago
- A Python package for learning representations of battery discharge voltage profiles across diverse compositions in disordered rocksalt ca…☆16Jul 12, 2024Updated last year
- Run OpenMM with forces provided by any Python program☆42Dec 25, 2024Updated last year
- An MCP server for JupyterCAD that allows you to control it using LLMs/natural language.☆20Oct 7, 2025Updated 9 months ago
- Managed Kubernetes at scale on DigitalOcean • AdDigitalOcean Kubernetes includes the control plane, bandwidth allowance, container registry, automatic updates, and more for free.
- Code for Explainable Synthesizability Prediction of Inorganic Crystal Polymorphs using Large Language Models☆12Feb 19, 2025Updated last year
- [NeurIPS 2024] Official implementation of the Efficiently Scaled Attention Interatomic Potential☆61Sep 26, 2025Updated 9 months ago
- MCP server creating Excalidraw diagrams via Claude Desktop, Cursor, or other hosts with a live web app preview.☆15May 31, 2025Updated last year
- A JupyterLab plugin implementing the XSMILES visualization☆12Aug 7, 2023Updated 2 years ago
- Awesome list about AI4Polymer☆19Jun 2, 2026Updated last month
- ☆47Jul 6, 2018Updated 8 years ago
- Codes to generate a bandgap database using ChemDataExtractor.☆10Jun 4, 2025Updated last year
- Supporting Information for "Prediction of Organic Compound Aqueous Solubility Using Interpretable Machine Learning"☆13Jun 5, 2023Updated 3 years ago
- Building MD simulations for polymer electrolyte system☆14Oct 6, 2025Updated 9 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.
- ☆31Dec 2, 2025Updated 7 months ago
- DDI-LLM:💊 Drug-Drug Interaction Prediction: Experimenting With Large Language-Based Drug Information Embedding For Multi-View Representa…☆14Sep 15, 2023Updated 2 years ago
- A python library for calculating materials properties from the PES☆147Jun 22, 2026Updated 2 weeks ago
- ☆42Jun 9, 2026Updated last month
- The repository for the generative pretrained model on polymer generation☆20Mar 20, 2026Updated 3 months ago
- Tree-Invent: A novel molecular generative model constrained with topological tree☆14Jul 26, 2023Updated 2 years ago
- A Python package for extracting confidence scores from LLM models outputs, particularly using log probabilities.☆19Sep 15, 2024Updated last year
- AI-Guided Inverse Design and Discovery of Recyclable Vitrimeric Polymers: https://doi.org/10.1002/advs.202411385☆12Oct 18, 2025Updated 8 months ago
- Accelerating Bayesian reaction optimization with limited data☆13Aug 5, 2023Updated 2 years 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.
- Atomistic simulation hands on tutorial on Matlantis☆65Aug 7, 2025Updated 11 months ago
- Unofficial Python client for ILThermo 2.0 with SMILES-enriched ionic-liquid data for cheminformatics, thermodynamics, and ML workflows.☆13May 16, 2026Updated last month
- Lightweight toolkit for de novo molecular generation: SMILES & SELFIES tokenizers, CharRNN / MolGPT / VAE models, training, sampling, and…☆15Jun 13, 2026Updated 3 weeks ago
- Notes on Richard Fine's TANKS! demo displaying Scriptable Object architecture☆11Sep 30, 2018Updated 7 years ago
- ☆11Aug 1, 2024Updated last year
- Large language models, physics-based modeling, experimental measurements: the trinity of data-scarce learning of polymer properties☆14Sep 4, 2025Updated 10 months ago
- ☆12Dec 26, 2019Updated 6 years ago