lsmo-epfl / aiida-raspaLinks
The RASPA plugin for the AiiDA workflow and provenance engine. http://www.aiida.net
☆13Updated 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
- Clean, Uniform and Refined with Automatic Tracking from Experimental Database (CURATED) COFs☆44Updated 2 years ago
- AiiDA workflows for the LSMO laboratory at EPFL☆10Updated 2 years ago
- A collection of tools I created related to the molecular simulations package RASPA.☆12Updated 2 years ago
- ☆32Updated 5 months ago
- ☆73Updated 2 years ago
- A fast and accurate model to estimate DFT quality partial atomic charges of periodic materials☆28Updated 5 months ago
- zeo++ fork of the LSMO☆22Updated 3 years ago
- Charge equilibration method for crystal structures☆16Updated 3 years ago
- ☆40Updated 11 months ago
- Compilation of code employed in the construction and analysis of the MOSAEC database.☆15Updated 11 months ago
- ☆66Updated 4 years ago
- Python package to analyse the structural dynamics of perovskites☆48Updated 4 months ago
- A lightweight python package for reading and writing VASP ML_AB files☆44Updated 10 months ago
- A package for Covalent Organic Frameworks structure assembly based on specific building block, topology and functional groups based on th…☆60Updated 3 months ago
- Basic sanity checks for MOFs.☆35Updated 2 years ago
- A... M... L...☆53Updated 3 years ago
- A Python 3 script to visualise atomic displacement using the Vesta file format☆21Updated 5 years ago
- ☆19Updated 8 years ago
- A python library for accessing the ICSD API Client. Under no affiliation with Fitz-Karlsruhe, please see https://icsd.fiz-karlsruhe.de/in…☆21Updated last year
- Calculate Spectrum Based on Fast Fourier Transform (FFT) of the Velocity Autocorrelation Function (VACF).☆28Updated 2 years ago
- Compiled binaries and sources of LAMMPS, redistributed by AdvanceSoft Corp.☆62Updated 6 months ago
- High-throughput DFT of MOFs using ASE/VASP☆29Updated 2 years ago
- Python package to interact with high-dimensional representations of the chemical elements☆46Updated 3 weeks ago
- Repository for 2022 Summer DFT for Catalysis i-CoMSE workshop☆14Updated 2 years ago
- Advanced ASE Transition State Tools for ABACUS and Deep-Potential☆39Updated 2 weeks ago
- Global Optimizer for Clusters, Interfaces, and Adsorbates☆43Updated last month
- `quansino` is a modular package based on the Atomic Simulation Environment (ASE) for quickly building custom Monte Carlo algorithms☆29Updated this week
- ☆32Updated 3 months ago
- ☆60Updated last year