☆16Nov 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 3 months ago
- ☆20Oct 27, 2024Updated last year
- ☆14Oct 2, 2024Updated last year
- MatAgent: A generative framework for interpretable and targeted inorganic materials design using diffusion-based generation, property pre…☆20Dec 11, 2025Updated 8 months ago
- Proton VPN Special Offer - Get 70% off • AdSpecial partner offer. Trusted by over 100 million users worldwide. Tested, Approved and Recommended by Experts.
- ☆20Nov 19, 2025Updated 9 months ago
- ☆16Aug 5, 2022Updated 4 years ago
- MCMC-based algorithm for sampling surface reconstructions☆45Mar 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.☆11Feb 4, 2025Updated last year
- a workflow to do constant potential thermodynamic integration in VASP☆12Dec 19, 2024Updated last year
- 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.
- Global Optimizer for Clusters, Interfaces, and Adsorbates☆52Jan 21, 2026Updated 7 months ago
- SCAKS-Hub: A flask-powered web app for micro-kinetics analysis☆12Mar 5, 2019Updated 7 years ago
- Generative Pretrained Transformer Models for Materials Design https://www.youtube.com/@dr_k_choudhary☆26Feb 13, 2026Updated 6 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 10 months ago
- ☆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 5 years ago
- ☆25May 7, 2026Updated 3 months 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.
- Tutorials of codes such as VASP, Quantum Espresso and Lammps☆14Aug 5, 2026Updated 3 weeks ago
- Implementation for AtomMOF: All-Atom Flow Matching for MOF-Adsorbate Structure Prediction☆18Feb 15, 2026Updated 6 months ago
- WEAS is JavaScript library to visualize and manipulate the atomic structures directly in the web browser.☆15Jul 31, 2026Updated last month
- Repository for 2022 Summer DFT for Catalysis i-CoMSE workshop☆14Jul 13, 2023Updated 3 years ago
- 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 3 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.
- 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☆19Jul 13, 2026Updated last month
- An electrochemical simulator☆17Jun 8, 2026Updated 2 months ago
- Pymatgen-based script to collect structural descriptors from many atomic structures.☆13Nov 29, 2025Updated 9 months ago
- ☆78Oct 8, 2024Updated last year
- ☆41Nov 16, 2023Updated 2 years ago
- Simple Python Programming using Springer Metadata API, Scopus Search API, Elsevier Abstract Retrieval API to cache and analyze abstract☆10Jan 20, 2017Updated 9 years ago