lamalab-org / mofcheckerLinks
Basic sanity checks for MOFs.
☆32Updated 2 years ago
Alternatives and similar repositories for mofchecker
Users that are interested in mofchecker are comparing it to the libraries listed below
Sorting:
- Compilation of code employed in the construction and analysis of the MOSAEC database.☆13Updated 9 months ago
- A molecular simulation package integrating MLFFs in MOFs for DAC☆40Updated last month
- A Reinforcement Framework for Inverse Design of MOFs☆34Updated last year
- ☆25Updated 2 years ago
- A python package to deconstruct MOFs into building units, compute porosity, remove unbound guests and compute cheminfomatic data of build…☆23Updated 8 months ago
- Clean, Uniform and Refined with Automatic Tracking from Experimental Database (CURATED) COFs☆44Updated 2 years ago
- Charge equilibration method for crystal structures☆14Updated 2 years ago
- AiiDA workflows for the LSMO laboratory at EPFL☆10Updated 2 years ago
- zeo++ fork of the LSMO☆20Updated 2 years ago
- CoRE-MOF as a Python package☆21Updated last year
- A fast and accurate model to estimate DFT quality partial atomic charges of periodic materials☆28Updated 4 months ago
- Licensed under Academic Non-Commercial Share-Alike License☆16Updated 3 months ago
- An ecosystem for digital reticular chemistry☆52Updated last year
- A package for Covalent Organic Frameworks structure assembly based on specific building block, topology and functional groups based on th…☆59Updated 2 months ago
- Python package to interact with high-dimensional representations of the chemical elements☆46Updated last week
- Active Learning for Machine Learning Potentials☆62Updated 2 weeks ago
- The RASPA plugin for the AiiDA workflow and provenance engine. http://www.aiida.net☆13Updated 2 years ago
- Python interface for the zeo++ package☆15Updated 3 months 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
- High-throughput DFT of MOFs using ASE/VASP☆29Updated 2 years ago
- ☆23Updated last year
- ☆17Updated 2 years ago
- ☆19Updated 8 years ago
- A graph attention network based model for predicting atomic partial charges in metal-organic frameworks.☆13Updated 3 months ago
- Encoding chemistry to interpret crystallographic data☆27Updated 3 weeks ago
- a find-and-replace tool for crystal structure models. implements (i) subgraph matching and (ii) point set alignment to search a parent cr…☆18Updated last year
- A collection of tools I created related to the molecular simulations package RASPA.☆12Updated 2 years ago
- Software for evaluating pareto-optimal synthesis pathways☆25Updated last year
- ☆20Updated 2 weeks ago
- Python library for the construction of porous materials using topology and building blocks.☆79Updated 6 months ago