droundy / deftLinks
classical density-functional theory
☆32Updated 3 years ago
Alternatives and similar repositories for deft
Users that are interested in deft are comparing it to the libraries listed below
Sorting:
- Atomistica is a library of interatomic potentials that is compatible with ASE and LAMMPS☆88Updated 2 weeks ago
- ASE density-functional tight-binding calculator☆66Updated 8 months ago
- Python framework for generating and validating pseudo potentials☆47Updated last year
- JDFTx: software for joint density functional theory☆93Updated last week
- An API for the Polarizable Continuum Model☆35Updated 2 years ago
- Qball (also known as qb@ll) is a first-principles molecular dynamics code that is used to compute the electronic structure of atoms, mole…☆45Updated last year
- Monte Carlo and Molecular Dynamics Simulation Package☆91Updated last year
- A classical Density Functional Theory code to calculate the properties of hard spheres or Lennard-Jones particles in planar geometry i.e.…☆17Updated 8 months ago
- ☆30Updated 5 years ago
- RMG is an Open Source code for electronic structure calculations and modeling of materials and molecules. It is based on density function…☆51Updated last week
- Accurate many-body perturbation theory calculations of the electronic structure of molecules and clusters☆45Updated 3 months ago
- MultiResolution Chemistry☆36Updated this week
- The exciting code is a powerful open-source DFT package targeted to scientific developers and users that need a modern and adaptable plat…☆62Updated last week
- Fermi surface generation, analysis and visualisation.☆97Updated 2 weeks ago
- Open-source library for analyzing the results produced by ABINIT☆127Updated last week
- A wrapper for many computational codes of thermal conductivity☆26Updated 3 years ago
- ase interface for Quantum Espresso☆68Updated 5 years ago
- A Monte Carlo molecular simulation software especially suited for materials simulations with polarizable models☆51Updated 11 months ago
- A physics computational framework for python and ipython☆38Updated 3 months ago
- Developer repository for the LATTE code☆46Updated 2 weeks ago
- A solver for the coupled and decoupled electron and phonon Boltzmann transport equations.☆53Updated this week
- python wrappers for generating training files for the ReaxFF code☆24Updated 11 years ago
- The quasiparticle self-consistent GW method in the PMT method (LAPW+LMTO+Lo).☆33Updated last month
- ☆27Updated last year
- Course materials for NANO 106 - Crystallography of Materials☆36Updated 3 years ago
- XCFun: A library of exchange-correlation functionals with arbitrary-order derivatives☆61Updated 2 years ago
- 1D density functional theory code in Python☆137Updated 2 years ago
- First-principles statistical mechanical software for the study of multi-component crystalline solids☆120Updated last year
- pwtools is a Python package for pre- and postprocessing of atomistic calculations, mostly targeted to Quantum Espresso, CPMD, CP2K and LA…☆71Updated 5 months ago
- GOMC - GPU Optimized Monte Carlo is a parallel molecular simulation code designed for high-performance simulation of large systems☆83Updated this week