☆73Mar 19, 2021Updated 4 years ago
Alternatives and similar repositories for GASpy
Users that are interested in GASpy are comparing it to the libraries listed below
Sorting:
- General purpose tools for high-throughput catalysis☆102May 20, 2025Updated 9 months ago
- ☆13Mar 17, 2019Updated 6 years ago
- A Vim/Neovim syntax plugin for VASP's input files☆13Apr 23, 2025Updated 10 months ago
- ☆73May 4, 2023Updated 2 years ago
- Catalyst Micro-kinetic Analysis Package for automated creation of micro-kinetic models used in catalyst screening☆114Oct 8, 2024Updated last year
- ☆11Nov 3, 2019Updated 6 years ago
- Alchemical machine learning interatomic potentials☆34Nov 8, 2024Updated last year
- A script for calculating Fermi-Softness.☆13Feb 17, 2022Updated 4 years ago
- A machine learning environment for atomic-scale modeling in surface science and catalysis.☆117Jun 28, 2024Updated last year
- Pynta - an automated workflow for reaction path exploration on metallic surfaces☆42Feb 1, 2026Updated last month
- ☆16Aug 5, 2022Updated 3 years ago
- 机器学习预测表面物种性质 Predict property on surface using machine learning with SOAP encode☆17Dec 27, 2018Updated 7 years ago
- Python Multiscale Thermochemistry Toolbox (pMuTT)☆48Jul 13, 2025Updated 7 months ago
- libAtoms/QUIP molecular dynamics framework: https://libatoms.github.io☆383Jan 30, 2026Updated last month
- Active Learning for Machine Learning Potentials☆66Feb 3, 2026Updated 3 weeks ago
- ☆13Nov 16, 2022Updated 3 years ago
- Scripts to extract various properties from VASP OUTCAR file☆12Jul 30, 2023Updated 2 years ago
- Code repo of Automated MUltiscale Simulation Environment (AMUSE) for multiscale modeling of heterogenous catalytic reactions☆23Nov 12, 2024Updated last year
- This is the source code for paper "Neural Network Potentials for Accelerated Metadynamics of Oxygen Reduction Kinetics at Au-Water Interf…☆24Jun 5, 2024Updated last year
- MatID is a Python package for identifying and analyzing atomistic systems based on their structure.☆14Aug 26, 2025Updated 6 months ago
- atomate is a powerful software for computational materials science and contains pre-built workflows.☆260Jul 18, 2024Updated last year
- Python script to plot periodic trends as a heat map over the periodic table of elements☆115Nov 7, 2025Updated 3 months ago
- New ASE compliant Python interface to VASP☆144Jan 31, 2026Updated last month
- Course notes for the CMU course 06-262 Math Methods of Chemical Engineering (ODE's, linear algebra, PDEs, stats) in the form of jupyter n…☆25Oct 19, 2022Updated 3 years ago
- ☆24Jan 22, 2026Updated last month
- Machine Learning for Catalysis☆20May 25, 2023Updated 2 years ago
- CatBench - Benchmark Framework of Machine Learning Interatomic Potentials in Adsorption Energy Predictions☆48Dec 3, 2025Updated 2 months ago
- Introduction to kinetic Monte Carlo (kMC) Simulations with Examples in Jupyter Notebooks☆27Aug 14, 2019Updated 6 years ago
- ☆12Feb 28, 2020Updated 6 years ago
- ☆15Feb 5, 2025Updated last year
- SOAP (Smooth Overlap of Atomic Positions) implementation with numpy☆11May 11, 2018Updated 7 years ago
- Library for Bayesian error estimation functionals for use in density functional theory codes☆28Mar 5, 2023Updated 2 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
- Data mining for materials science☆573Feb 23, 2026Updated last week
- Python package that enables high throughput analysis of interfaces(two dimensional materials, hetero-structures, nanoparticles with and w…☆77Feb 3, 2024Updated 2 years ago
- A program to automatically generate volcano plots for catalysis.☆15Dec 6, 2024Updated last year
- Supporting materials for "An Adaptive Machine Learning Strategy for Accelerating Discovery of Perovskite Electrocatalysts".☆29Nov 13, 2019Updated 6 years ago
- Source codes of the 1st VASPKIT-PAPATERA CUP Awards☆27Sep 27, 2019Updated 6 years ago
- Python package to analyse electron density & electrostatic potential grids☆89Jan 10, 2026Updated last month