uowoolab / MEPO-MLLinks
A graph attention network based model for predicting atomic partial charges in metal-organic frameworks.
☆13Updated 2 months ago
Alternatives and similar repositories for MEPO-ML
Users that are interested in MEPO-ML are comparing it to the libraries listed below
Sorting:
- A fast and accurate model to estimate DFT quality partial atomic charges of periodic materials☆22Updated 3 weeks ago
- zeo++ fork of the LSMO☆18Updated 2 years ago
- A collection of tools I created related to the molecular simulations package RASPA.☆11Updated last year
- Heat capacity predictor for porous materials☆12Updated last year
- The RASPA plugin for the AiiDA workflow and provenance engine. http://www.aiida.net☆11Updated 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
- ☆60Updated 4 years ago
- A package for Covalent Organic Frameworks structure assembly based on specific building block, topology and functional groups based on th…☆55Updated 3 weeks ago
- A flexible workflow for on-the-fly learning of interatomic potential models.☆30Updated last month
- Simulates molecular adsorption and diffusion on nanoporous materials.☆18Updated 8 months ago
- Clean, Uniform and Refined with Automatic Tracking from Experimental Database (CURATED) COFs☆38Updated last year
- Simulation data, analysis notebook, and codes to reproduce our work☆11Updated 3 weeks ago
- Charge equilibration method for crystal structures☆13Updated 2 years ago
- Python library for the construction of porous materials using topology and building blocks.☆71Updated 2 months 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
- ☆67Updated 2 years ago
- Repository for 2022 Summer DFT for Catalysis i-CoMSE workshop☆14Updated 2 years ago
- Crystal Edge Graph Attention Neural Network☆22Updated last year
- Basic sanity checks for MOFs.☆30Updated 2 years ago
- Machine-Learning-Based Interatomic Potentials for Catalysis: an Universal Catalytic Large Atomic Model☆37Updated 2 months ago
- ☆47Updated 10 months ago
- Code repository for a tutorial based on the "Direct prediction of phonon density of states with Euclidean neural networks"☆31Updated last year
- This is the source code for paper "Neural Network Potentials for Accelerated Metadynamics of Oxygen Reduction Kinetics at Au-Water Interf…☆22Updated last year
- ☆13Updated 2 months ago
- A molecular simulation package integrating MLFFs in MOFs for DAC☆36Updated 2 weeks ago
- AiiDA workflows for the LSMO laboratory at EPFL☆10Updated last year
- ☆42Updated 7 years ago
- Python package to analyse the structural dynamics of perovskites☆44Updated 8 months ago
- ☆60Updated 4 months ago
- We developed a novel method, MOF-CGCNN, to efficiently and accurately predict the methane the volumetric uptakes at 65 bar for MOFs. Two …☆19Updated 3 years ago