uowoolab / MOSAEC-DBLinks
Compilation of code employed in the construction and analysis of the MOSAEC database.
☆16Updated last year
Alternatives and similar repositories for MOSAEC-DB
Users that are interested in MOSAEC-DB are comparing it to the libraries listed below
Sorting:
- A fast and accurate model to estimate DFT quality partial atomic charges of periodic materials☆29Updated 6 months ago
- A collection of tools I created related to the molecular simulations package RASPA.☆12Updated 2 years ago
- zeo++ fork of the LSMO☆23Updated 3 years ago
- Charge equilibration method for crystal structures☆17Updated 3 years ago
- Basic sanity checks for MOFs.☆35Updated 2 years ago
- A molecular simulation package integrating MLFFs in MOFs for DAC☆41Updated 3 months ago
- ☆25Updated 2 years ago
- Licensed under Academic Non-Commercial Share-Alike License☆17Updated 5 months ago
- A python package to deconstruct MOFs into building units, compute porosity, remove unbound guests and compute cheminfomatic data of build…☆23Updated this week
- `quansino` is a modular package based on the Atomic Simulation Environment (ASE) for quickly building custom Monte Carlo algorithms☆29Updated last week
- A package for Covalent Organic Frameworks structure assembly based on specific building block, topology and functional groups based on th…☆61Updated 4 months ago
- Python interface for the zeo++ package☆17Updated 5 months ago
- The RASPA plugin for the AiiDA workflow and provenance engine. http://www.aiida.net☆13Updated 2 years ago
- AiiDA workflows for the LSMO laboratory at EPFL☆10Updated 2 years ago
- Clean, Uniform and Refined with Automatic Tracking from Experimental Database (CURATED) COFs☆46Updated 2 years ago
- A fully featured ASE calculator for xTB☆24Updated last year
- A workflow to create computation-ready metal-organic framework database.☆31Updated 4 months ago
- ☆32Updated 6 months ago
- 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 graph attention network based model for predicting atomic partial charges in metal-organic frameworks.☆13Updated 5 months ago
- Heat capacity predictor for porous materials☆13Updated last year
- This repository contains the official PyTorch implementation of MatRIS.☆25Updated 3 months ago
- A repository to hold forcefields for molecular mechanics calculations with RASPA☆16Updated 10 months ago
- Python package to interact with high-dimensional representations of the chemical elements☆49Updated 2 weeks ago
- PACMOF is a small and easy to use python library that uses machine Learning to quickly estimate partial atomic charges in metal-organic …☆12Updated last year
- Automated creation and manipulation of Chemical Reaction Networks (CRNs) in heterogeneous catalysis, allowing the evaluation of species a…☆41Updated 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
- ☆19Updated 8 years ago
- Chemical intuition for surface science in a package.☆46Updated last week
- Modification of RASPA2 code for GC-TMMC simulations☆12Updated last year