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:
- The RASPA plugin for the AiiDA workflow and provenance engine. http://www.aiida.net☆11Updated 2 years ago
- ☆69Updated 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 …☆17Updated last year
- A lightweight python package for reading and writing VASP ML_AB files☆40Updated 7 months ago
- Some tutorial-style examples for validating machine-learned interatomic potentials☆35Updated last year
- MD2D: a python module for accurate determination of diffusion coefficient from molecular dynamics☆22Updated 2 years ago
- Clean, Uniform and Refined with Automatic Tracking from Experimental Database (CURATED) COFs☆40Updated 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
- Random symmetric initialization of crystals☆23Updated 7 years ago
- Advanced ASE Transition State Tools for ABACUS and Deep-Potential☆37Updated 7 months ago
- Code repository for a tutorial based on the "Direct prediction of phonon density of states with Euclidean neural networks"☆30Updated last year
- A repository to hold forcefields for molecular mechanics calculations with RASPA☆15Updated 6 months ago
- zeo++ fork of the LSMO☆19Updated 2 years ago
- Basic sanity checks for MOFs.☆30Updated 2 years ago
- Repository for 2022 Summer DFT for Catalysis i-CoMSE workshop☆14Updated 2 years ago
- A collection of files related to machine learning force fields☆21Updated last year
- An algorithm to match crystal structures atom-to-atom☆53Updated 2 years ago
- Some ongoing projects in Zhu's group