epfl-theos / koopmansLinks
Implementation of Koopmans-compliant functionals in Quantum ESPRESSO
☆17Updated last month
Alternatives and similar repositories for koopmans
Users that are interested in koopmans are comparing it to the libraries listed below
Sorting:
- A python-based crystal viewer built upon the fresnel and pymatgen libraries.☆16Updated last year
- 2017-09-26 Linux source.☆20Updated 3 years ago
- Highly configurable 2D (SVG) & 3D (threejs) visualisations for ASE/Pymatgen structures, within the Jupyter Notebook.☆34Updated 2 years ago
- Tracking citations of atomistic simulation engines☆26Updated last week
- AiiDA plugin for Gaussian quantum chemistry software☆12Updated last month
- Parallel Lammps Python interface - control a mpi4py parallel LAMMPS instance from a serial python process or a Jupyter notebook - based o…☆35Updated last week
- A JupyterLab launcher extension to view the molecular orbitals.☆19Updated last year
- More efficient and faster version of pyscal☆25Updated 6 months ago
- Implements core functions for AiiDAlab.☆16Updated 2 weeks ago
- Library for Crystal Symmetry in Rust☆58Updated last week
- ☆23Updated 2 weeks ago
- ☆42Updated this week
- Train, fine-tune, and manipulate machine learning models for atomistic systems☆48Updated this week
- Turbomoleio is a python package containing a set of tools for the generation of inputs and parsing of outputs for the TURBOMOLE quantum c…☆21Updated 9 months ago
- AiiDA tutorials web site☆24Updated last month
- A Python package for adding uncertainties to neural network models of chemical systems.☆26Updated 3 years ago
- ☆17Updated 7 months ago
- A standalone library of the GFN-FF method. Extracted in large parts from the xtb program.☆15Updated 9 months ago
- A Basic Symmetry Module (Python)☆17Updated 2 weeks ago
- Calculate the required k-point density from the input geometry for periodic quantum chemistry calculations☆23Updated 3 years ago
- A tool for generating unique ordered structures corresponding to a given disordered structure.☆17Updated last year
- n2v: Density-to-potential Inversion Suite☆23Updated 3 years ago
- Public repository for symmetry-adapted Gaussian Process Regression (SA-GPR)☆20Updated 9 months ago
- Phonons for AiiDA☆20Updated 2 months ago
- ase interface for Quantum Espresso☆22Updated 4 years ago
- A package for plotting and manipulating 1D spectra☆12Updated last year
- jobflow is a library for writing computational workflows.☆113Updated last week
- Coarse-graining Hybrid and Inorganic Crystals (CHIC) is a Python package for automating the cleaning-up and coarse-graining of crystals a…☆14Updated last year
- interacting Dynamic Electrons Approach☆28Updated last week
- A widget to visualize and edit atomic structures in Jupyter Notebook☆39Updated 8 months ago