jkitchin / dft-bookLinks
A book on modeling materials using VASP, ase and vasp
☆401Updated last year
Alternatives and similar repositories for dft-book
Users that are interested in dft-book are comparing it to the libraries listed below
Sorting:
- Phonon code☆424Updated last week
- Jupyter notebooks demonstrating the utilization of open-source codes for the study of materials science.☆256Updated last month
- A collection of python scripts that deal with VASP outpts, e.g. WAVECAR, POTCAR etc.☆244Updated 4 months ago
- New ASE compliant Python interface to VASP☆132Updated 3 years ago
- C library for finding and handling crystal symmetries☆329Updated last week
- Manipulating VASP files with Python.☆286Updated 3 years ago
- ☆224Updated 5 years ago
- A Python library for electronic structure pre/post-processing☆188Updated last week
- libAtoms/QUIP molecular dynamics framework: https://libatoms.github.io☆368Updated 3 months ago
- Atomsk: A Tool For Manipulating And Converting Atomic Data Files -☆230Updated this week
- n2p2 - A Neural Network Potential Package☆238Updated 5 months ago
- Phonon anharmonicity analysis from molecular dynamics☆130Updated 9 months ago
- Solvation model for the plane wave DFT code VASP.☆158Updated last year
- Public repo for Materials API documentation☆142Updated 3 years ago
- i-PI: a universal force engine☆269Updated this week
- Heavyweight plotting tools for ab initio calculations☆227Updated 3 months ago
- p4vasp, the VASP Visualization Tool☆145Updated 3 years ago
- atomate is a powerful software for computational materials science and contains pre-built workflows.☆258Updated last year
- Python program to evaluate off-resonance Raman activity using VASP code as the backend.☆173Updated 8 years ago
- Useful scripts for VASP☆193Updated 3 years ago
- band plot using python matplotlib☆172Updated 10 months ago
- doped is a Python software for the generation, pre-/post-processing and analysis of defect supercell calculations, implementing the defec…☆206Updated this week
- A collection of tools for simulating vibrational spectra, which interfaces with the Phonopy package.☆169Updated 3 weeks ago
- LAMMPS inputs and data files☆265Updated 10 months ago
- Electronic transport properties from first-principles calculations☆155Updated 3 weeks ago
- WannierTools: An open-source software package for novel topological materials. Full documentation:☆297Updated 2 months ago
- A code to generate atomic structure with symmetry☆334Updated 3 weeks ago
- A Python package for manipulating atomistic data of software in computational science☆215Updated this week
- Deep neural networks for density functional theory Hamiltonian.☆287Updated 10 months ago
- This add-on to pymatgen provides tools for analyzing diffusion in materials.☆125Updated this week