Python API for the Surface Reactions database on Catalysis-Hub.org, used for querying and uploading data.
☆38Oct 29, 2026Updated this week
Alternatives and similar repositories for CatHub
Users that are interested in CatHub are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- A machine learning environment for atomic-scale modeling in surface science and catalysis.☆123Jun 28, 2024Updated 2 years ago
- Catalyst Micro-kinetic Analysis Package for automated creation of micro-kinetic models used in catalyst screening☆128Oct 8, 2024Updated 2 years ago
- General purpose tools for high-throughput catalysis☆107May 20, 2025Updated last year
- Course repository for 06-623☆13Mar 31, 2020Updated 6 years ago
- LLM-agent for catalyst research☆10Jun 12, 2025Updated 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.
- Take the pain out of installing and running machine-learning interatomic potentials: every major MLIP in one registry, set up, verified a…☆20Oct 19, 2026Updated 2 weeks ago
- chemtrain-deploy: A parallel and scalable framework for machine learning potentials in million-atom MD simulations☆11Jan 15, 2026Updated 9 months ago
- CatBench - Benchmark Framework of Machine Learning Interatomic Potentials in Adsorption Energy Predictions☆60Oct 19, 2026Updated 2 weeks ago
- Using machine learning to predict the performance of supercapacitors.☆14Jun 23, 2020Updated 6 years ago
- python code for Multi-Coordinate Driving (MCD) method☆17Jul 16, 2024Updated 2 years ago
- ☆12Nov 3, 2019Updated 6 years ago
- Fast estimation of ion-pairing for screening electrolytes☆11Aug 23, 2022Updated 4 years ago
- Python-based tool to calculate instantaneous interfaces and concentration/orientation profiles from molecular simulation trajectories in …☆12Nov 5, 2019Updated 6 years ago
- Pynta - an automated workflow for reaction path exploration on metallic surfaces☆43Updated this week
- 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.
- ☆14Mar 17, 2019Updated 7 years ago
- MatID is a python package for identifying and analyzing atomistic systems based on their structure. MatID is designed to help researchers…☆23Nov 28, 2023Updated 2 years ago
- ☆77Mar 19, 2021Updated 5 years ago
- This repo implements a web application utilizing a deep neural network to predict the formation energies and stability of garnet crystals…☆33May 1, 2023Updated 3 years ago
- Kinetic Monte Carlo with multiple time scales and sensitivity analysis☆28Oct 29, 2022Updated 4 years ago
- Repository for UCSD NANO 266 Quantum Mechanical Modelling of Materials☆22Nov 13, 2024Updated last year
- Useful scripts in Computaional Material Science.☆24Apr 13, 2026Updated 6 months ago
- LASP python library including scripts and auto-NNtrain workflow☆20Nov 16, 2023Updated 2 years ago
- Source codes of the 1st VASPKIT-PAPATERA CUP Awards☆27Sep 27, 2019Updated 7 years 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.
- AiiDA plugin for the Wannier90 code☆12May 10, 2024Updated 2 years ago
- Tools required to calculate the SLME of materials☆13Aug 28, 2024Updated 2 years ago
- ☆10Jun 7, 2023Updated 3 years ago
- New ASE compliant Python interface to VASP☆157Oct 20, 2026Updated last week
- Thermodynamic Phase Diagram Generator☆61Mar 5, 2022Updated 4 years ago
- Object-oriented microkinetic modeling package using ASE☆21Oct 11, 2026Updated 3 weeks ago
- GRACE models and gracemaker (as implemented in TensorPotential package)☆106Oct 17, 2026Updated 2 weeks ago
- ChemLG is a smart and massive parallel molecular library generator for chemical and materials sciences.☆22Oct 16, 2020Updated 6 years ago
- create wavefunction file from selected spin, kpoint and band index in VASP wavecar☆14Jan 24, 2022Updated 4 years ago
- Bare Metal GPUs on DigitalOcean Gradient AI • AdPurpose-built for serious AI teams training foundational models, running large-scale inference, and pushing the boundaries of what's possible.
- Python-native(ish) implementation of Grimme's DFT-D3(BJ) correction for use in Atomic Simulation Environment (ASE)☆10Aug 23, 2019Updated 7 years ago
- Claude Code skills, subagents, and slash commands for scientific research (paper writing, figures, document automation, Korean research p…☆36Oct 21, 2026Updated last week
- STM-2DScan.py is a postprocessing script for VASP code to generate STM images based on DFT-calculations. It firstly imports volumetric d…☆15Mar 30, 2020Updated 6 years ago
- Python input file generators for Avogadro 2☆16Oct 24, 2026Updated last week
- Contains the MD model used in the article Dewapriya and Miller, J. Appl. Mech. 88(10): 101005 (2021).☆14Jul 14, 2021Updated 5 years ago
- An electrochemical simulator☆19Oct 14, 2026Updated 2 weeks ago
- Python Multiscale Thermochemistry Toolbox (pMuTT)☆48Jul 13, 2025Updated last year