QEF / benchmarksLinks
Benchmark calculations with Quantum Espresso
☆15Updated 9 months ago
Alternatives and similar repositories for benchmarks
Users that are interested in benchmarks are comparing it to the libraries listed below
Sorting:
- Full public release of large scale and linear scaling DFT code CONQUEST☆111Updated last week
- Plane-Wave density-functional theory (DFT) development for NWChemEx electronic structure software☆15Updated last month
- interacting Dynamic Electrons Approach☆27Updated 3 weeks ago
- Lecture materials for: Ab initio methods in solid state physics.☆21Updated 7 months ago
- RMG is an Open Source code for electronic structure calculations and modeling of materials and molecules. It is based on density function…☆48Updated 2 weeks ago
- Generating k-point grids with the best folding ratio or fewest irreducible k-points for a given density☆39Updated 11 months ago
- Python modules for electron–phonon models☆33Updated 2 weeks ago
- ☆23Updated 2 weeks ago
- Notes on Electronic Structure Theory (CHEM532)☆25Updated 5 months ago
- Toolkit using the Atomistic Simulation Environment (ASE)☆19Updated 5 years ago
- Generate data file for lammps using force field and a POSCAR (VASP) like input file.☆17Updated 9 years ago
- Crsytal simulation tools☆10Updated 3 weeks ago
- optking: A molecular geometry optimization program☆23Updated 5 months ago
- ☆30Updated 5 years ago
- ☆17Updated 7 years ago
- TREX I/O library☆54Updated this week
- New version of dft-book for Quantum Espresso☆45Updated 5 years ago
- Hartree-Fock Python☆18Updated 2 years ago
- Python-based Fermi-Löwdin orbital self-interaction-correction☆23Updated 2 years ago
- Utility to construct and operate on Hamiltonians from the Projections of DFT wave functions on Atomic Orbital bases (PAO)☆24Updated last year
- A set of useful tools for Quantum ESPRESSO☆33Updated last month
- Amateurish molecular electronic structure program.(for linux)☆23Updated 8 years ago
- Set of Kohn-Sham DFT inputs (CASTEP format) for which the SCF iterations are difficult to converge☆13Updated 5 years ago
- A shell script for calculating many interesting materials' parameters for photovoltaic applications, includng Band gap, polarisation☆22Updated 9 years ago
- Many-body dispersion library☆55Updated 9 months ago
- BerkeleyGW python☆30Updated 3 years ago
- ☆52Updated last week
- A collection of command line utilities for manipulating VASP input / outpu☆25Updated 3 years ago
- python workflow for GW-BSE calculation☆28Updated 2 years ago
- A widget to visualize and edit atomic structures in Jupyter Notebook☆34Updated 4 months ago