☆15Nov 10, 2025Updated 9 months ago
Alternatives and similar repositories for CatGPT
Users that are interested in CatGPT are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- This is the Python code and original data of "Machine-Learning Guided Discovery and Optimization of Additives in Preparing Cu Catalyst fo…☆14Mar 16, 2023Updated 3 years ago
- Generate random alloys and compute various properties☆72May 26, 2026Updated 2 months ago
- AtomGPT.org API Usage Examples Paper: https://doi.org/10.1021/acs.jpclett.6c00837 Docs: https://atomgptlab.github.io/agapi/☆35Jul 2, 2026Updated last month
- ☆20Oct 27, 2024Updated last year
- ☆14Oct 2, 2024Updated last year
- 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.
- MatAgent: A generative framework for interpretable and targeted inorganic materials design using diffusion-based generation, property pre…☆19Dec 11, 2025Updated 7 months ago
- ☆20Nov 19, 2025Updated 8 months ago
- ☆16Aug 5, 2022Updated 4 years ago
- MCMC-based algorithm for sampling surface reconstructions☆44Mar 1, 2026Updated 5 months ago
- Enabling late-stage drug diversification by high-throughput experimentation with geometric deep learning☆19Jul 6, 2023Updated 3 years ago
- Code to compute electronic and steric features to create a database of ligands and their properties☆19Jan 11, 2022Updated 4 years ago
- Reproduce partial features of DeePMD-kit using PyTorch.☆19Dec 14, 2021Updated 4 years ago
- Language-interfaced fine-tuning for chemistry☆46Nov 30, 2023Updated 2 years ago
- Helpers for working with pymatgen structure graphs.☆12Feb 4, 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.
- ☆10May 12, 2020Updated 6 years ago
- a workflow to do constant potential thermodynamic integration in VASP☆12Dec 19, 2024Updated last year
- Global Optimizer for Clusters, Interfaces, and Adsorbates☆52Jan 21, 2026Updated 6 months ago
- SCAKS-Hub: A flask-powered web app for micro-kinetics analysis☆12Mar 5, 2019Updated 7 years ago
- ☆19Updated this week
- Generative Pretrained Transformer Models for Materials Design https://www.youtube.com/@dr_k_choudhary☆26Feb 13, 2026Updated 5 months ago
- Automatic Topological Generator for Framework Structures☆20Mar 20, 2018Updated 8 years ago
- This repository includes software for the paper "Multi-task learning for molecular electronic structure approaching coupled-cluster accur…☆25Oct 3, 2024Updated last year
- ☆36Oct 24, 2025Updated 9 months ago
- End-to-end encrypted email - Proton Mail • AdSpecial offer: 40% Off Yearly / 80% Off First Month. All Proton services are open source and independently audited for security.
- ☆24May 21, 2025Updated last year
- 高通量建立vasp模型和批量分析模型性质（High throughput VASP model and batch analysis model properties）☆13Aug 23, 2021Updated 4 years ago
- ☆25May 7, 2026Updated 3 months ago
- Tutorials of codes such as VASP, Quantum Espresso and Lammps☆14Updated this week
- Implementation for AtomMOF: All-Atom Flow Matching for MOF-Adsorbate Structure Prediction☆16Feb 15, 2026Updated 5 months ago
- load point forecast☆15Jan 24, 2022Updated 4 years ago
- Privacy-preserving optimal power flow problem for distribution grids☆14Sep 3, 2022Updated 3 years ago
- WEAS is JavaScript library to visualize and manipulate the atomic structures directly in the web browser.☆15Jul 31, 2026Updated last week
- Repository for 2022 Summer DFT for Catalysis i-CoMSE workshop☆14Jul 13, 2023Updated 3 years ago
- Managed Database hosting by DigitalOcean • AdPostgreSQL, MySQL, MongoDB, Kafka, Valkey, and OpenSearch available. Automatically scale up storage and focus on building your apps.
- A package for density functional approximation using machine learning.☆28Sep 18, 2020Updated 5 years ago
- CGCNN with personal modifications for defect calculations☆15Jan 19, 2024Updated 2 years ago
- Benchmark of crystal structure prediction algorithms☆15Jun 9, 2025Updated last year
- A python-based crystal viewer built upon the fresnel and pymatgen libraries.☆16May 20, 2024Updated 2 years ago
- CrystalGRW: Generative Modeling of Crystal Structures with Targeted Properties via Geodesic Random Walks☆15May 22, 2026Updated 2 months ago
- Python codes for calculation of polarization displacement vector in ferroelectric materials☆16Jun 3, 2026Updated 2 months ago
- A cellular automaton for simulation solid state reactions☆17Jul 13, 2026Updated 3 weeks ago