aiidateam / aiida-registryLinks
Find plugins for AiiDA
☆18Updated this week
Alternatives and similar repositories for aiida-registry
Users that are interested in aiida-registry are comparing it to the libraries listed below
Sorting:
- An AiiDA plugin for dynamically defining workflows using Python functions☆17Updated 2 years ago
- ☆20Updated 3 weeks ago
- AiiDA tutorials web site☆24Updated 8 months ago
- interacting Dynamic Electrons Approach☆27Updated 10 months ago
- Library for Crystal Symmetry in Rust☆52Updated this week
- Post-processing toolkit for electronic structure calculations☆17Updated 5 months ago
- The official AiiDA plugin for Quantum ESPRESSO☆63Updated last month
- optking: A molecular geometry optimization program☆23Updated 3 months ago
- Turbomoleio is a python package containing a set of tools for the generation of inputs and parsing of outputs for the TURBOMOLE quantum c…☆20Updated 4 months ago
- ☆17Updated 2 months ago
- Generate symmetrized force constants☆21Updated this week
- ☆15Updated last year
- A package for density functional approximation using machine learning.☆26Updated 4 years ago
- A simple cube file viewer based on pythreejs☆24Updated last year
- pyscf-forge is a staging ground for code that may be suitable for pyscf-core☆36Updated this week
- Tracking citations of atomistic simulation engines☆21Updated 3 weeks ago
- A widget to visualize and edit atomic structures in Jupyter Notebook☆33Updated 3 months ago
- Fast computation of a gaussian and its derivative on a grid.☆30Updated last week
- A Basic Symmetry Module (Python)☆17Updated last month
- n2v: Density-to-potential Inversion Suite☆23Updated 2 years ago
- ase interface for Quantum Espresso☆22Updated 4 years ago
- Minimum-strain symmetrization of Bravais lattices☆17Updated 5 years ago
- Python-based Fermi-Löwdin orbital self-interaction-correction☆23Updated 2 years ago
- for Quantum Crystallography☆26Updated this week
- Notes on Electronic Structure Theory (CHEM532)☆25Updated 3 months ago
- This git repository will serve as a companion to a forthcoming chapter in "Quantum Chemistry in the Age of Machine Learning"☆14Updated 10 months ago
- A Pymatgen IO module for setting up OpenMM simulations.☆11Updated last year
- Parallel Lammps Python interface - control a mpi4py parallel LAMMPS instance from a serial python process or a Jupyter notebook☆33Updated this week
- Some classes to help managing large number of submissions, while controlling the maximum number of submissions running at any given time☆9Updated 4 months ago
- polygon (ring network) discovery from XYZ files☆10Updated 8 years ago