Andrew-S-Rosen / mof_screenLinks
High-throughput DFT of MOFs using ASE/VASP
☆28Updated 2 years ago
Alternatives and similar repositories for mof_screen
Users that are interested in mof_screen are comparing it to the libraries listed below
Sorting:
- 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
- The RASPA plugin for the AiiDA workflow and provenance engine. http://www.aiida.net☆11Updated 2 years ago
- ☆23Updated 2 years ago
- Basic sanity checks for MOFs.☆30Updated 2 years ago
- MD2D: a python module for accurate determination of diffusion coefficient from molecular dynamics☆21Updated 2 years ago
- ☆39Updated 7 months ago
- ☆18Updated 8 years ago
- ☆67Updated 2 years ago
- Python library for generation of MOFs, COFs, Zeolites...☆30Updated 3 years ago
- zeo++ fork of the LSMO☆18Updated 2 years ago
- Global Optimizer for Clusters, Interfaces, and Adsorbates☆28Updated 5 months ago
- Clean, Uniform and Refined with Automatic Tracking from Experimental Database (CURATED) COFs☆38Updated last year
- A lightweight python package for reading and writing VASP ML_AB files☆39Updated 6 months ago
- An algorithm to match crystal structures atom-to-atom☆53Updated 2 years ago
- Deep Modeling for Molecular Simulation, two-day virtual workshop, July 7-8, 2022☆53Updated 3 years ago
- Random symmetric initialization of crystals☆22Updated 7 years ago
- Some tutorial-style examples for validating machine-learned interatomic potentials☆35Updated last year
- Repository for 2022 Summer DFT for Catalysis i-CoMSE workshop☆14Updated 2 years ago
- Pynta - an automated workflow for reaction path exploration on metallic surfaces☆40Updated 2 weeks ago
- Introductory course on the Vienna Ab Initio Simulation Package (VASP) given by Dr. Federico Dattila at the Institute of Chemical Research…☆24Updated 2 years ago
- A package for Covalent Organic Frameworks structure assembly based on specific building block, topology and functional groups based on th…☆56Updated 3 weeks ago
- Advanced ASE Transition State Tools for ABACUS and Deep-Potential☆36Updated 5 months ago
- LAMMPS plugin for AiiDA☆25Updated this week
- Wyckoff Inorganic Crystal Generator Framework☆22Updated 5 months ago
- Calculate Spectrum Based on Fast Fourier Transform (FFT) of the Velocity Autocorrelation Function (VACF).☆26Updated 2 years ago
- Charge equilibration method for crystal structures☆13Updated 2 years ago
- This software is a general purpose classical simulation package. Online documentation available at:☆68Updated this week
- A fast and accurate model to estimate DFT quality partial atomic charges of periodic materials☆22Updated last month
- Active Learning for Machine Learning Potentials☆56Updated 2 weeks ago
- Simulation data, analysis notebook, and codes to reproduce our work☆11Updated last month