jtcrum / zseLinks
Zeolite Simulation Environment
☆22Updated 2 weeks ago
Alternatives and similar repositories for zse
Users that are interested in zse are comparing it to the libraries listed below
Sorting:
- A package for Covalent Organic Frameworks structure assembly based on specific building block, topology and functional groups based on th…☆58Updated 3 weeks ago
- Clean, Uniform and Refined with Automatic Tracking from Experimental Database (CURATED) COFs☆41Updated 2 years ago
- Python package to interact with high-dimensional representations of the chemical elements☆46Updated last week
- A collection of tools I created related to the molecular simulations package RASPA.☆12Updated last year
- A fast and accurate model to estimate DFT quality partial atomic charges of periodic materials☆25Updated 3 months ago
- OVITO Python modifier to compute the Warren-Cowley parameters.☆34Updated 6 months ago
- Active Learning for Machine Learning Potentials☆59Updated 2 months ago
- Online resource for a practical course in machine learning for materials research at Imperial College London (MATE70026)☆97Updated last week
- zeo++ fork of the LSMO☆20Updated 2 years ago
- A... M... L...☆50Updated 3 years ago
- Global Optimizer for Clusters, Interfaces, and Adsorbates☆28Updated 7 months ago
- ☆69Updated 2 years ago
- A Python package for estimating diffusion properties from molecular dynamics simulations.☆73Updated last week
- Pynta - an automated workflow for reaction path exploration on metallic surfaces☆40Updated last week
- PACMOF is a small and easy to use python library that uses machine Learning to quickly estimate partial atomic charges in metal-organic …☆17Updated last year
- This project aims to extend the Atomic Simulation Environment (ASE) to more naturally represent the properties of zeolites and facilitate…☆20Updated 3 years ago
- Python library for the construction of porous materials using topology and building blocks.☆78Updated 5 months ago
- ☆64Updated 4 years ago
- The RASPA plugin for the AiiDA workflow and provenance engine. http://www.aiida.net☆11Updated 2 years ago
- Ionic liquid force field parameters (OPLS-2009IL and OPLS-VSIL)☆71Updated last year
- Deep Modeling for Molecular Simulation, two-day virtual workshop, July 7-8, 2022☆53Updated 3 years ago
- GRACE models and gracemaker (as implemented in TensorPotential package)☆74Updated this week
- A lightweight python package for reading and writing VASP ML_AB files☆40Updated 8 months ago
- ☆13Updated 2 weeks ago
- PhaseForge is a framework for high-throughput alloy phase diagram prediction using machine learning interatomic potentials (MLIPs) integr…☆48Updated last month
- Basic sanity checks for MOFs.☆31Updated 2 years ago
- Code to compute Onsager transport coefficients from molecular dynamics simulations using mean-square displacements.☆29Updated 4 years ago
- PoreBlazer (v4.0) source code, examples, and geometric properties of porous materials calculated for the subset of 12,000 structures from…☆54Updated last year
- Tutorial exercises for the OPTIMADE API☆16Updated 2 years ago
- A system for rapid identification and analysis of metal-organic frameworks☆60Updated 10 months ago