SMTG-Bham / dopedLinks
doped is a Python software for the generation, pre-/post-processing and analysis of defect supercell calculations, implementing the defect simulation workflow in an efficient, reproducible, user-friendly yet powerful and fully-customisable manner.
☆228Updated 2 weeks ago
Alternatives and similar repositories for doped
Users that are interested in doped are comparing it to the libraries listed below
Sorting:
- Heavyweight plotting tools for ab initio calculations☆236Updated 7 months ago
- Defect structure-searching employing chemically-guided bond distortions☆111Updated 2 weeks ago
- Electronic transport properties from first-principles calculations☆158Updated this week
- Phonon anharmonicity analysis from molecular dynamics☆135Updated 3 months ago
- This add-on to pymatgen provides tools for analyzing diffusion in materials.☆132Updated this week
- atomate2 is a library of computational materials science workflows☆262Updated this week
- Anharmonic Lattice Dynamics☆167Updated this week
- Ab initio simulator for thermal transport and lattice anharmonicity☆182Updated last week
- Solvation model for the plane wave DFT code VASP.☆171Updated 3 months ago
- New ASE compliant Python interface to VASP☆135Updated this week
- A Python library for electronic structure pre/post-processing☆196Updated last month
- A collection of python scripts that deal with VASP outpts, e.g. WAVECAR, POTCAR etc.☆260Updated 8 months ago
- The Materials Project Workshop Curriculum☆116Updated 2 years ago
- Python program to evaluate off-resonance Raman activity using VASP code as the backend.☆179Updated this week
- Fix lattice component(s) during relaxation in VASP☆131Updated last month
- A grain boundary generation code☆79Updated 2 years ago
- LAMMPS interface for phonon calculations using phonopy☆91Updated last month
- A collection of tools for simulating vibrational spectra, which interfaces with the Phonopy package.☆177Updated 2 months ago
- n2p2 - A Neural Network Potential Package☆240Updated 9 months ago
- NepTrainKit is a Python package for visualizing and manipulating training datasets for NEP.☆108Updated last week
- An E(3) equivariant Graph Neural Network for predicting electronic Hamiltonian matrix☆155Updated last week
- A code to generate atomic structure with symmetry☆351Updated this week
- ☆61Updated 3 years ago
- Software for generating machine-learning interatomic potentials for LAMMPS☆179Updated 2 months ago
- Jupyter notebooks demonstrating the utilization of open-source codes for the study of materials science.☆272Updated last month
- band plot using python matplotlib☆178Updated last year
- CrySPY is a crystal structure prediction tool written in Python.☆144Updated 2 months ago
- Automatic generation of crystal structure descriptions.☆126Updated this week
- The Temperature Dependent Effective Potentials (TDEP) code☆96Updated last month
- MACE foundation models (MP, OMAT, Matpes)☆184Updated last month