hackingmaterials / amset
Electronic transport properties from first-principles calculations
☆138Updated this week
Alternatives and similar repositories for amset:
Users that are interested in amset are comparing it to the libraries listed below
- doped is a Python software for the generation, pre-/post-processing and analysis of defect supercell calculations, implementing the defec…☆160Updated 2 weeks ago
- Phonon anharmonicity analysis from molecular dynamics☆119Updated 3 months ago
- Calculates various definitions of effective mass from the electronic bandstructure of a semiconductor.☆78Updated last year
- Heavyweight plotting tools for ab initio calculations☆214Updated 3 weeks ago
- A simulation package of phonon-phonon interaction related properties☆131Updated this week
- Defect structure-searching employing chemically-guided bond distortions☆88Updated 3 weeks ago
- A collection of tools for simulating vibrational spectra, which interfaces with the Phonopy package.☆153Updated 11 months ago
- Ab initio simulator for thermal transport and lattice anharmonicity☆163Updated this week
- band plot using python matplotlib☆158Updated 4 months ago
- A Python library for electronic structure pre/post-processing☆177Updated this week
- This add-on to pymatgen provides tools for analyzing diffusion in materials.☆105Updated last week
- A tool for streamlining data analysis and visualisation for thermoelectrics and charge carrier transport in computational materials scien…☆51Updated 2 weeks ago
- IRVSP: to obtain irreducible representations of electronic states in the VASP, Comput. Phys. Comm. 261, 107760 (2021). https://doi.org/10…☆110Updated 2 years ago
- atomate2 is a library of computational materials science workflows☆192Updated this week
- Ab-initio Interface Materials Simulation Project for Grain Boundaries (AIMSGB)☆59Updated 11 months ago
- Solvation model for the plane wave DFT code VASP.☆147Updated 7 months ago
- BandUP: Band Unfolding code for Plane-wave based calculations☆99Updated 3 years ago
- A module to obtain and visualize k-vector coefficients and obtain band paths in the Brillouin zone of crystal structures☆128Updated last month
- The program allows you to create regular structure supercell from cif file with partial occupancy and/or substitutions.☆100Updated 6 months ago
- Python package to analyse electron density & electrostatic potential grids☆86Updated last year
- Python interface for VASP☆81Updated this week
- The Temperature Dependent Effective Potentials (TDEP) code☆73Updated this week
- The UppASD package is a simulation tool for atomistic spin dynamics and Monte Carlo simulations of Heisenberg spin systems.☆87Updated last week
- New ASE compliant Python interface to VASP☆127Updated 2 years ago
- LAMMPS interface for phonon calculations using phonopy☆85Updated 6 months ago
- Python program to evaluate off-resonance Raman activity using VASP code as the backend.☆170Updated 8 years ago
- Dealing with slabs for first principles calculations of surfaces☆62Updated last year
- Band unfolding for phonons☆52Updated 4 months ago
- Derivative structure enumeration library☆66Updated 3 months ago
- Fix lattice component(s) during relaxation in VASP☆113Updated 2 years ago