tamuhey / python_1d_dft
1D density functional theory code in Python
☆126Updated last year
Alternatives and similar repositories for python_1d_dft:
Users that are interested in python_1d_dft are comparing it to the libraries listed below
- A minimalistic atomic Density Functional Theory (DFT) code☆130Updated this week
- ab-initio nonadiabatic molecular dynamics program☆102Updated 9 months ago
- Python interface for VASP☆81Updated this week
- Ab initio simulator for thermal transport and lattice anharmonicity☆163Updated this week
- A toolbox for quickly build inputs and analyze results of DFT codes☆42Updated last year
- ☆108Updated 2 years ago
- Python Cp2k interface☆92Updated 2 years ago
- LAMMPS interface for phonon calculations using phonopy☆85Updated 6 months ago
- Notes and tutorials on Density Functional Theory calculation using Quantum Espresso.☆126Updated last month
- This code shows how to calculate an IR spectrum from a LAMMPS MD simulation.☆51Updated 6 years ago
- BURAI, a GUI system of Quantum ESPRESSO☆63Updated 3 years ago
- cp2k postprocessing tools☆65Updated last month
- doped is a Python software for the generation, pre-/post-processing and analysis of defect supercell calculations, implementing the defec…☆167Updated last week
- Atomic interaction potentials based on artificial neural networks☆117Updated 3 years ago
- i-PI: a universal force engine☆250Updated this week
- DENSITY FUNCTIONAL THEORY EXERCISES. 本习题解答针对 DAVID S. SHOLL 的 Density functional theory: a practical introduction[1]一书。理论依据为密度泛函(DFT)理论，…☆57Updated 3 years ago
- Automated Generation of Machine Learning Models of Molecular Potential Energy Surfaces☆69Updated 7 months ago
- A Python library and command line interface for automated free energy calculations☆76Updated 3 months ago
- JDFTx: software for joint density functional theory☆86Updated last month
- ☆57Updated 3 months ago
- A module to obtain and visualize k-vector coefficients and obtain band paths in the Brillouin zone of crystal structures☆131Updated 2 months ago
- Phonon anharmonicity analysis from molecular dynamics☆122Updated 4 months ago
- Python package to analyse electron density & electrostatic potential grids☆86Updated last year
- LAMMPS tutorials for both beginners and advanced users☆109Updated 3 months ago
- pwtools is a Python package for pre- and postprocessing of atomistic calculations, mostly targeted to Quantum Espresso, CPMD, CP2K and LA…☆66Updated 7 months ago
- Machine Learning Interatomic Potential Predictions☆89Updated last year
- The program allows you to create regular structure supercell from cif file with partial occupancy and/or substitutions.☆100Updated 7 months ago
- Generating Deep Potential with Python☆65Updated this week
- A library of ultrasoft and PAW pseudopotentials☆75Updated 2 years ago
- ☆36Updated 2 years ago