Andrew-S-Rosen / mof_screenLinks
High-throughput DFT of MOFs using ASE/VASP
☆29Updated 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:
- ☆68Updated 2 years ago
- MD2D: a python module for accurate determination of diffusion coefficient from molecular dynamics☆21Updated 2 years ago
- The RASPA plugin for the AiiDA workflow and provenance engine. http://www.aiida.net☆11Updated 2 years ago
- Clean, Uniform and Refined with Automatic Tracking from Experimental Database (CURATED) COFs☆39Updated last year
- Pynta - an automated workflow for reaction path exploration on metallic surfaces☆40Updated this 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
- Repository for 2022 Summer DFT for Catalysis i-CoMSE workshop☆14Updated 2 years ago
- Python library for generation of MOFs, COFs, Zeolites...☆30Updated 3 years ago
- Some tutorial-style examples for validating machine-learned interatomic potentials☆35Updated last year
- Introductory course on the Vienna Ab Initio Simulation Package (VASP) given by Dr. Federico Dattila at the Institute of Chemical Research…☆27Updated 2 years ago
- LAMMPS plugin for AiiDA☆25Updated this week
- zeo++ fork of the LSMO☆18Updated 2 years ago
- Basic sanity checks for MOFs.☆30Updated 2 years ago
- Advanced ASE Transition State Tools for ABACUS and Deep-Potential☆36Updated 6 months ago
- A lightweight python package for reading and writing VASP ML_AB files☆39Updated 6 months ago
- ☆39Updated 8 months ago
- Defect analysis modules for pymatgen☆55Updated this week
- A package for Covalent Organic Frameworks structure assembly based on specific building block, topology and functional groups based on th…☆56Updated last month
- Global Optimizer for Clusters, Interfaces, and Adsorbates☆28Updated 6 months ago
- ☆61Updated 4 years ago
- Active Learning for Machine Learning Potentials☆58Updated last month
- Package to perform automatic bonding analysis with the program Lobster in the field of computational materials science and quantum chemis…☆103Updated 2 weeks ago
- An algorithm to match crystal structures atom-to-atom☆53Updated 2 years ago
- A PyMOL plugin for visualizing vibrations in molecules and solids☆42Updated 11 months ago
- A Python 3 script to visualise atomic displacement using the Vesta file format☆17Updated 5 years ago
- Deep Modeling for Molecular Simulation, two-day virtual workshop, July 7-8, 2022☆53Updated 3 years ago
- Charge equilibration method for crystal structures☆14Updated 2 years ago
- Tool for finding atomic environments in crystal structures☆22Updated 4 months ago
- Python library for the construction of porous materials using topology and building blocks.☆73Updated 3 months ago
- Tutorial exercises for the OPTIMADE API☆16Updated last year