ifilot / pypwdftLinks
Python-based plane wave density functional theory code for educational purposes
☆31Updated 5 months ago
Alternatives and similar repositories for pypwdft
Users that are interested in pypwdft are comparing it to the libraries listed below
Sorting:
- Tight Binding Machine Learning Toolkit☆44Updated 2 weeks ago
- Amateurish molecular electronic structure program.(for linux)☆23Updated 8 years ago
- Use 3D visualization software Mayavi to visualize VASP POSCAR file.☆34Updated 2 years ago
- Full public release of large scale and linear scaling DFT code CONQUEST☆115Updated last month
- The SHARC molecular dynamics (MD) program suite is an ab initio MD software package developed to study the excited-state dynamics of mole…☆73Updated 3 months ago
- Many-body dispersion library☆56Updated 11 months ago
- Symmetry-Adapted Learning of Three-dimensional Electron Densities (and their electrostatic response)☆40Updated 3 months ago
- ☆26Updated 3 years ago
- Lecture materials for: Ab initio methods in solid state physics.☆22Updated 9 months ago
- ☆51Updated last week
- The Temperature Dependent Effective Potentials (TDEP) code☆87Updated last week
- ASE density-functional tight-binding calculator☆67Updated 7 months ago
- SIMPLE-NN(SNU Interatomic Machine-learning PotentiaL packagE – version Neural Network)☆48Updated 3 years ago
- Basic programs for generating Slater-Koster files for the DFTB-method☆26Updated 7 months ago
- Document and code of python and PySCF approach XYG3 type of density functional 2nd-derivative realization☆65Updated last month
- GUI4dft - first free SIESTA oriented GUI☆26Updated 3 weeks ago
- ☆62Updated 9 months ago
- JADE-NAMD: An package for the on-the-fly nonadiabatic molecular dynamics simulation☆18Updated 4 years ago
- Crawford's Quantum Chemistry Exercises by Python approach☆31Updated 3 years ago
- ☆36Updated 5 years ago
- A code to estimate transport coefficients from the cepstral analysis of a (multi)variate current stationary time series -- [FKA "thermoce…☆43Updated last week
- Python library written in C++ for calculation of local atomic structural environment☆67Updated last year
- PySOC: python+fortran, spin-orbit coupling, LR-TD-DFT, TDA, TD-DFTB, Gaussian 09, DFTB+☆42Updated last year
- PRinceton Orbital-Free Electronic Structure Software☆30Updated 5 years ago
- A lightweight python package for reading and writing VASP ML_AB files☆39Updated 6 months ago
- DeePTB: A deep learning package for tight-binding Hamiltonian with ab initio accuracy.☆84Updated this week
- A self-adaptive spin-constraining scheme based on cDFT, operating as an extension to VASP☆30Updated 10 months ago
- A visualization program for the display, manipulation, and analysis of isolated molecules and periodic structures☆45Updated 2 months ago
- Library first implementation of the D3 dispersion correction☆70Updated 2 weeks ago
- Pynta - an automated workflow for reaction path exploration on metallic surfaces☆40Updated last month