lsmo-epfl / aiida-raspaLinks
The RASPA plugin for the AiiDA workflow and provenance engine. http://www.aiida.net
☆12Updated 2 years ago
Alternatives and similar repositories for aiida-raspa
Users that are interested in aiida-raspa 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
- AiiDA workflows for the LSMO laboratory at EPFL☆10Updated 2 years ago
- Clean, Uniform and Refined with Automatic Tracking from Experimental Database (CURATED) COFs☆44Updated 2 years ago
- A collection of tools I created related to the molecular simulations package RASPA.☆12Updated last year
- A python library for accessing the ICSD API Client. Under no affiliation with Fitz-Karlsruhe, please see https://icsd.fiz-karlsruhe.de/in…☆20Updated 11 months ago
- A fast and accurate model to estimate DFT quality partial atomic charges of periodic materials☆26Updated 3 months ago
- ☆30Updated 3 months ago
- zeo++ fork of the LSMO☆20Updated 2 years ago
- ☆65Updated 4 years ago
- ☆69Updated 2 years ago
- A package for Covalent Organic Frameworks structure assembly based on specific building block, topology and functional groups based on th…☆59Updated last month
- Charge equilibration method for crystal structures☆14Updated 2 years ago
- High-throughput DFT of MOFs using ASE/VASP☆29Updated 2 years ago
- A lightweight python package for reading and writing VASP ML_AB files☆40Updated 8 months ago
- A Python 3 script to visualise atomic displacement using the Vesta file format☆19Updated 5 years ago
- ☆39Updated 9 months ago
- Simulation data, analysis notebook, and codes to reproduce our work☆11Updated 3 months ago
- Calculate Spectrum Based on Fast Fourier Transform (FFT) of the Velocity Autocorrelation Function (VACF).☆27Updated 2 years ago
- Basic sanity checks for MOFs.☆32Updated 2 years ago
- A repository to hold forcefields for molecular mechanics calculations with RASPA☆16Updated 7 months ago
- Repository for 2022 Summer DFT for Catalysis i-CoMSE workshop☆14Updated 2 years ago
- A... M... L...☆51Updated 3 years ago
- Python package to analyse the structural dynamics of perovskites☆46Updated 2 months ago
- ☆24Updated 2 years ago
- ☆19Updated 8 years ago
- Some tutorial-style examples for validating machine-learned interatomic potentials☆34Updated last year
- PoreBlazer (v4.0) source code, examples, and geometric properties of porous materials calculated for the subset of 12,000 structures from…☆54Updated last year
- Python package to interact with high-dimensional representations of the chemical elements☆46Updated last week
- An interactive viewer☆14Updated 5 years ago
- Tutorial exercises for the OPTIMADE API☆16Updated 2 years ago