mtap-research / CoRE-MOF-ToolsLinks
☆19Updated last week
Alternatives and similar repositories for CoRE-MOF-Tools
Users that are interested in CoRE-MOF-Tools are comparing it to the libraries listed below
Sorting:
- ☆21Updated 2 months ago
- A repository to hold forcefields for molecular mechanics calculations with RASPA☆14Updated 2 months ago
- A collection of tools I created related to the molecular simulations package RASPA.☆10Updated last year
- zeo++ fork of the LSMO☆15Updated 2 years ago
- A molecular simulation package integrating MLFFs in MOFs for DAC☆31Updated 2 months ago
- Charge equilibration method for crystal structures☆13Updated 2 years ago
- A graph attention network based model for predicting atomic partial charges in metal-organic frameworks.☆13Updated this week
- The RASPA plugin for the AiiDA workflow and provenance engine. http://www.aiida.net☆11Updated last year
- Basic sanity checks for MOFs.☆29Updated 2 years ago
- Python interface for the zeo++ package☆10Updated 10 months ago
- Clean, Uniform and Refined with Automatic Tracking from Experimental Database (CURATED) COFs☆38Updated last year
- Heat capacity predictor for porous materials☆12Updated last year
- ☆34Updated 5 months ago
- Some tutorial-style examples for validating machine-learned interatomic potentials☆34Updated last year
- 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☆28Updated 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 …☆11Updated 7 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…☆17Updated 11 months ago
- AiiDA workflows for the LSMO laboratory at EPFL☆10Updated last year
- A Benchmarking Framework for Crystal GNNs☆18Updated last year
- A python package to deconstruct MOFs into building units, compute porosity, remove unbound guests and compute cheminfomatic data of build…☆19Updated 2 months ago
- A flexible workflow for on-the-fly learning of interatomic potential models.☆29Updated last week
- A package for Covalent Organic Frameworks structure assembly based on specific building block, topology and functional groups based on th…☆54Updated last month
- ☆54Updated 4 years ago
- Object-oriented refactoring of the YARP package☆14Updated 2 weeks ago
- Zeolite Simulation Environment☆21Updated last year
- Machine-Learning-Based Interatomic Potentials for Catalysis: an Universal Catalytic Large Atomic Model☆37Updated 2 weeks ago
- Code repo of Automated MUltiscale Simulation Environment (AMUSE) for multiscale modeling of heterogenous catalytic reactions☆22Updated 7 months ago
- CoRE-MOF as a Python package☆17Updated 7 months ago
- Repository for 2022 Summer DFT for Catalysis i-CoMSE workshop☆13Updated last year