uw-cmg / MASTLinks
MAterials Simulation Toolkit for use with pymatgen
☆17Updated last year
Alternatives and similar repositories for MAST
Users that are interested in MAST are comparing it to the libraries listed below
Sorting:
- ☆22Updated 2 years ago
- ☆21Updated last year
- Set of codes to extract force constants from force-displacements data, calculate phonon dispersion (FOCEX) and thermal transport properti…☆18Updated 3 weeks ago
- DefAP is a program developed to facilitate the exploration of a material's defect chemistry. A large number of features are provided and …☆22Updated 8 months ago
- TDEP Tutorials☆34Updated 6 months ago
- Parallel Lammps Python interface - control a mpi4py parallel LAMMPS instance from a serial python process or a Jupyter notebook - based o…☆35Updated this week
- Natural Bond Orbital algorithm to handle systems characterized by periodic symmetry☆21Updated 4 years ago
- MAISE Module for Ab Initio Structure Evolution (MAISE)☆35Updated 3 months ago
- ☆12Updated 5 years ago
- python code to calculate inelastic-neutron-scattering dynamic structure factor, S(Q,w), from molecular dynamics trajectories using parall…☆21Updated 4 months ago
- The TurboGAP code☆21Updated 2 months ago
- The FPTE package is a collection of tools for finite pressure temperature elastic constants calculation. Features include, but are not l…☆17Updated 11 months ago
- VASP - Localized Orbital Locator + Electron Localizability Indicator☆17Updated 3 years ago
- Utility for applying the distortion symmetry method.☆28Updated last year
- Repository for UCSD NANO 266 Quantum Mechanical Modelling of Materials☆22Updated last year
- Generate isosurface from density data☆14Updated 7 months ago
- Quick tools for materials chemistry☆19Updated last year
- Calculate the required k-point density from the input geometry for periodic quantum chemistry calculations☆23Updated 3 years ago
- A collection of structures, force constants and phonon data obtained from first-principles calculations☆41Updated 5 years ago
- ☆26Updated last year
- Python library for computing electron-phonon renormalizations from finite displacements☆11Updated 11 months ago
- Toolkit for visualizing phase stability and defects diagrams from DFT calculations of multicomponent materials.☆19Updated last year
- Lecture materials for: Ab initio methods in solid state physics.☆25Updated last year
- Interfacial Phonon code☆28Updated 3 years ago
- Python package for calculating thermodynamic potentials from first-principles calculations☆14Updated 2 years ago
- Calculate 3rd order elastic constant.☆13Updated 9 months ago
- Onsager coefficients for interstitial and vacancy-mediated diffusion☆13Updated 10 months ago
- Generating k-point grids with the best folding ratio or fewest irreducible k-points for a given density☆40Updated last year
- Hybrid CS for ultrafast global optimization in materials science and other diverse fields. And, Hybrid CS SCRAPs is a Multinary Solid-S…☆12Updated 2 years ago
- Wannier-orbital Basis Suite Towards Electronic-Structure Reconstruction☆15Updated 2 years ago