kul-group / MAZE-simLinks
This project aims to extend the Atomic Simulation Environment (ASE) to more naturally represent the properties of zeolites and facilitate the calculations required to determine their properties.
☆20Updated 3 years ago
Alternatives and similar repositories for MAZE-sim
Users that are interested in MAZE-sim are comparing it to the libraries listed below
Sorting:
- a find-and-replace tool for crystal structure models. implements (i) subgraph matching and (ii) point set alignment to search a parent cr…☆20Updated last year
- A flexible workflow for on-the-fly learning of interatomic potential models.☆31Updated this week
- zeo++ fork of the LSMO☆21Updated 3 years ago
- Zeolite Simulation Environment☆23Updated 2 months ago
- A collection of tools I created related to the molecular simulations package RASPA.☆12Updated 2 years ago
- Clean, Uniform and Refined with Automatic Tracking from Experimental Database (CURATED) COFs☆44Updated 2 years ago
- 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
- Machine-Learning-Based Interatomic Potentials for Catalysis: an Universal Catalytic Large Atomic Model☆50Updated 2 months ago
- A fast and accurate model to estimate DFT quality partial atomic charges of periodic materials☆28Updated 5 months ago
- Compilation of code employed in the construction and analysis of the MOSAEC database.☆15Updated 11 months ago
- Python package to interact with high-dimensional representations of the chemical elements☆46Updated 3 weeks ago
- Unsupervised identification and analysis of ion-hopping events in solid state electrolytes.☆14Updated 3 weeks ago
- `quansino` is a modular package based on the Atomic Simulation Environment (ASE) for quickly building custom Monte Carlo algorithms☆29Updated last week
- Modification of RASPA2 code for GC-TMMC simulations☆12Updated last year
- Basic sanity checks for MOFs.☆35Updated 2 years ago
- OVITO Python modifier to compute the Warren-Cowley parameters.☆37Updated 9 months ago
- Active Learning for Machine Learning Potentials☆63Updated last month
- Heat capacity predictor for porous materials☆13Updated last year
- The RASPA plugin for the AiiDA workflow and provenance engine. http://www.aiida.net☆13Updated 2 years ago
- A package for Covalent Organic Frameworks structure assembly based on specific building block, topology and functional groups based on th…☆60Updated 3 months ago
- Advanced ASE Transition State Tools for ABACUS and Deep-Potential☆39Updated 2 weeks ago
- Tutorial exercises for the OPTIMADE API☆17Updated 2 years ago
- Global Optimizer for Clusters, Interfaces, and Adsorbates☆43Updated last month
- A molecular simulation package integrating MLFFs in MOFs for DAC☆41Updated 2 months ago
- Charge equilibration method for crystal structures☆15Updated 3 years ago
- Graph neural network prediction of electronic Hamiltonians in atomic orbital representation with many body messages☆26Updated 2 months ago
- A python package to deconstruct MOFs into building units, compute porosity, remove unbound guests and compute cheminfomatic data of build…☆23Updated 9 months ago
- An interactive viewer☆14Updated 5 years ago
- Python interface for the zeo++ package☆15Updated 4 months ago
- MOFSimBench: Evaluating universal machine learning interatomic potentials in metal-organic framework molecular modeling☆34Updated 3 weeks ago