Python API for the Surface Reactions database on Catalysis-Hub.org, used for querying and uploading data.
☆37May 12, 2026Updated last month
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.☆122Jun 28, 2024Updated last year
- python code for Multi-Coordinate Driving (MCD) method☆15Jul 16, 2024Updated last year
- Catalyst Micro-kinetic Analysis Package for automated creation of micro-kinetic models used in catalyst screening☆120Oct 8, 2024Updated last year
- Course repository for 06-623☆13Mar 31, 2020Updated 6 years ago
- General purpose tools for high-throughput catalysis☆104May 20, 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.
- CatBench - Benchmark Framework of Machine Learning Interatomic Potentials in Adsorption Energy Predictions☆55Apr 19, 2026Updated last month
- Python-based tool to calculate instantaneous interfaces and concentration/orientation profiles from molecular simulation trajectories in …☆12Nov 5, 2019Updated 6 years ago
- ☆11Nov 3, 2019Updated 6 years ago
- ☆14Mar 17, 2019Updated 7 years ago
- Fast estimation of ion-pairing for screening electrolytes☆11Aug 23, 2022Updated 3 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
- Repository for UCSD NANO 266 Quantum Mechanical Modelling of Materials☆22Nov 13, 2024Updated last year
- 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
- AiiDA plugin for the Wannier90 code☆12May 10, 2024Updated 2 years ago
- GPUs on demand by Runpod - Special Offer Available • AdRun AI, ML, and HPC workloads on powerful cloud GPUs—without limits or wasted spend. Deploy GPUs in under a minute and pay by the second.
- QM40 is a QMx type of dataset which includes 150K molecules optimized from B3LYP/6-31G(2df,p) level of theory in the Gaussian16 with QM p…☆20Mar 25, 2025Updated last year
- Tools required to calculate the SLME of materials☆13Aug 28, 2024Updated last year
- Thermodynamic Phase Diagram Generator☆60Mar 5, 2022Updated 4 years ago
- New ASE compliant Python interface to VASP☆153Jan 31, 2026Updated 4 months ago
- 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
- create wavefunction file from selected spin, kpoint and band index in VASP wavecar☆14Jan 24, 2022Updated 4 years ago
- Python input file generators for Avogadro 2☆16Apr 1, 2026Updated 2 months ago
- ☆10Jun 7, 2023Updated 3 years ago
- LASP python library including scripts and auto-NNtrain workflow☆20Nov 16, 2023Updated 2 years ago
- Proton VPN Special Offer - Get 70% off • AdSpecial partner offer. Trusted by over 100 million users worldwide. Tested, Approved and Recommended by Experts.
- This program computes the sum-frequency generation (SFG) spectrum for a give MD trajectory of interfacial water molecules. The program ca…☆13Jul 24, 2023Updated 2 years ago
- ChemLG is a smart and massive parallel molecular library generator for chemical and materials sciences.☆21Oct 16, 2020Updated 5 years ago
- A library of Python modules for reading/writing and manipulating data associated with the wannier90 code☆14Mar 30, 2021Updated 5 years ago
- Python Multiscale Thermochemistry Toolbox (pMuTT)☆48Jul 13, 2025Updated 11 months ago
- Source codes of the 1st VASPKIT-PAPATERA CUP Awards☆27Sep 27, 2019Updated 6 years ago
- Object-oriented microkinetic modeling package using ASE☆21May 27, 2023Updated 3 years ago
- Threaded implementation of grid-based Bader charge analysis.☆17Oct 19, 2023Updated 2 years ago
- Corresponding dataset and tools for the AdsorbML manuscript.☆45Feb 5, 2025Updated last year
- Partial least squares regression☆10May 13, 2025Updated last year
- 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.
- Make better chemistry documentation!☆15Nov 20, 2024Updated last year
- Python Topological Materials (pytopomat) is a code for easy, high-throughput analysis of topological materials.☆30May 17, 2021Updated 5 years ago
- ☆61Oct 9, 2025Updated 8 months ago
- Molecular structure optimizer☆130May 26, 2026Updated 2 weeks ago
- Software for controlling SPECS Nanonis☆11Sep 1, 2025Updated 9 months ago
- A framework for Bayesian model selection (BMS) and Bayesian model Averaging (BMA).☆45Sep 12, 2023Updated 2 years ago
- Compiled binaries and sources of LAMMPS, redistributed by AdvanceSoft Corp.☆62Jul 2, 2025Updated 11 months ago