ifilot / pypwdftLinks
Python-based plane wave density functional theory code for educational purposes
☆33Updated 7 months ago
Alternatives and similar repositories for pypwdft
Users that are interested in pypwdft are comparing it to the libraries listed below
Sorting:
- A code to estimate transport coefficients from the cepstral analysis of a (multi)variate current stationary time series -- [FKA "thermoce…☆43Updated 2 months ago
- A self-adaptive spin-constraining scheme based on cDFT, operating as an extension to VASP☆32Updated last year
- Full public release of large scale and linear scaling DFT code CONQUEST☆116Updated this week
- Basic programs for generating Slater-Koster files for the DFTB-method☆27Updated 9 months ago
- Use 3D visualization software Mayavi to visualize VASP POSCAR file.☆34Updated 2 years ago
- SIMPLE-NN(SNU Interatomic Machine-learning PotentiaL packagE – version Neural Network)☆48Updated 3 years ago
- Crawford's Quantum Chemistry Exercises by Python approach☆32Updated 3 years ago
- A module for ASE for elastic constants calculation.☆47Updated 9 months ago
- Symmetry-Adapted Learning of Three-dimensional Electron Densities (and their electrostatic response)☆40Updated last week
- Lecture materials for: Ab initio methods in solid state physics.☆23Updated 11 months ago
- ☆36Updated 6 years ago
- The Temperature Dependent Effective Potentials (TDEP) code☆93Updated last week
- Tight Binding Machine Learning Toolkit☆44Updated last week
- Document and code of python and PySCF approach XYG3 type of density functional 2nd-derivative realization☆67Updated 3 months ago
- Amateurish molecular electronic structure program.(for linux)☆23Updated 9 years ago
- ☆52Updated this week
- Ab-initio Interface Materials Simulation Project for Grain Boundaries (AIMSGB)☆67Updated last year
- Ab initio tight binding simuation package☆33Updated 4 months ago
- A many-body extension of the FLARE code.☆38Updated 3 years ago
- Compressive sensing lattice dynamics☆31Updated 8 months ago
- A for finding optimized SQS structures tool written in C++☆58Updated 2 weeks ago
- ☆69Updated 2 years ago
- Library for Bayesian error estimation functionals for use in density functional theory codes☆27Updated 2 years ago
- Repository for spectral neighbor analysis potential (SNAP) model development.☆37Updated 5 years ago
- high dimensional neural network potential☆22Updated 2 years ago
- JADE-NAMD: An package for the on-the-fly nonadiabatic molecular dynamics simulation☆19Updated 4 years ago
- PRinceton Orbital-Free Electronic Structure Software☆30Updated 5 years ago
- Band unfolding for phonons☆58Updated last year
- PySOC: python+fortran, spin-orbit coupling, LR-TD-DFT, TDA, TD-DFTB, Gaussian 09, DFTB+☆45Updated last year
- The program allows you to create regular structure supercell from cif file with partial occupancy and/or substitutions.☆103Updated last year