Agentic framework for computational chemistry and materials science workflows
☆149Sep 1, 2026Updated this week
Alternatives and similar repositories for ChemGraph
Users that are interested in ChemGraph are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- QUASAR is an autonomous system for end-to-end scientific discovery, integrating LLMs with simulation tools to automate workflows across q…☆19May 26, 2026Updated 3 months ago
- AMLP integrates dataset creation, input/output handling, and analysis for machine learning interatomic potentials. It supports Gaussian, …☆42Mar 9, 2026Updated 5 months ago
- Create new MOFs by combining generative AI and simulation on HPC☆30May 30, 2026Updated 3 months ago
- ☆28Jun 11, 2025Updated last year
- ☆28Apr 17, 2026Updated 4 months ago
- 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.
- A collection of tools I created related to the molecular simulations package RASPA.☆12Dec 4, 2023Updated 2 years ago
- ALCHEMI Toolkit is a developer toolkit for accelerating training and inference for AI in chemistry and material science.☆154Updated this week
- TrajCast: Force-Free MD Through Autoregressive Equivariant Networks☆89Sep 23, 2025Updated 11 months ago
- Savoie Group's Yet Another Reaction Program for high-thoughput chemical reaction characterization☆35Aug 20, 2026Updated last week
- Implementation for AtomMOF: All-Atom Flow Matching for MOF-Adsorbate Structure Prediction☆18Feb 15, 2026Updated 6 months ago
- A python library for calculating materials properties from the PES☆150Aug 11, 2026Updated 3 weeks ago
- The architector python package - for 3D metal complex design. C22085☆101Feb 14, 2026Updated 6 months ago
- HIP: Hessians with Interatomic Potentials☆41Aug 19, 2026Updated 2 weeks ago
- Framework to evaluate UMLFFs on experimental data☆15Jul 25, 2026Updated last month
- 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.
- ALCHEMI Toolkit-Ops is a collection of optimized batch kernels to accelerate computational chemistry and material science workflows.☆228Updated this week
- Claude Code skills, subagents, and slash commands for scientific research (paper writing, figures, document automation, Korean research p…☆31Jul 3, 2026Updated 2 months ago
- A molecular simulation package integrating MLFFs in MOFs for DAC☆48Oct 17, 2025Updated 10 months ago
- `quansino` is a modular package based on the Atomic Simulation Environment (ASE) for quickly building custom Monte Carlo algorithms☆29Updated this week
- ☆40Feb 20, 2026Updated 6 months ago
- AIMNet2: Fast and accurate machine-learned interatomic potential for molecular dynamics simulations☆106Aug 24, 2026Updated last week
- ☆54Aug 7, 2026Updated 3 weeks ago
- Repository to host supporting information and code samples for Accelerated DFT☆39Apr 29, 2025Updated last year
- Application of Large Language Models (LLM) for computational materials science - visit jan-janssen.com/LangSim☆89Jul 14, 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.
- Pymatgen Core☆25Updated this week
- Sample-efficient Generative Molecular Design using Memory Manipulation☆90Jun 17, 2026Updated 2 months ago
- Evaluation of universal machine learning force-fields https://doi.org/10.1021/acsmaterialslett.5c00093☆14Jul 8, 2025Updated last year
- pymatgen-analysis-alloys is an add-on package for pymatgen intended to contain useful classes for describing alloy systems and analyzing …☆19Apr 24, 2026Updated 4 months ago
- ☆376Jul 28, 2026Updated last month
- A template for Python packages. Developed by the @quantum-accelerators☆63Aug 19, 2026Updated 2 weeks ago
- Code for Explainable Synthesizability Prediction of Inorganic Crystal Polymorphs using Large Language Models☆13Feb 19, 2025Updated last year
- A materials discovery algorithm geared towards exploring high-performance candidates in new chemical spaces.☆46Aug 20, 2024Updated 2 years ago
- GPU Monte Carlo Simulation Code with a taste of RASPA☆100Aug 17, 2026Updated 2 weeks ago
- Wordpress hosting with auto-scaling - Free Trial Offer • AdFully Managed hosting for WordPress and WooCommerce businesses that need reliable, auto-scalable performance. Cloudways SafeUpdates now available.
- EPFL CH-457 "AI for chemistry"☆291Apr 3, 2026Updated 4 months ago
- ☆21Aug 24, 2026Updated last week
- Intergrating Atomistic Skills into Agentic IDEs (Cursor, Claude Code, Google Antigravity, OpenClaw, etc)☆157Updated this week
- Adds Orb Model functionality to LAMMPS via Python wrapping☆15Apr 1, 2025Updated last year
- Clustering and visualization of billions of molecules (or other high-dimensional data). 1 billion, 100K clusters, less than 3 hours, one …☆23Jul 8, 2026Updated last month
- ASE framework for Monte Carlo simulations with machine learned interatomic potentials☆28Jul 15, 2026Updated last month
- CUDA-accelerated radial distribution functions using NVIDIA ALCHEMI Toolkit-Ops O(N) neighbor lists and PyTorch.☆33Jun 9, 2026Updated 2 months ago