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:
- Calculate the required k-point density from the input geometry for periodic quantum chemistry calculations☆23Updated 2 years ago
- ☆22Updated 2 years ago
- ☆21Updated 10 months ago
- DefAP is a program developed to facilitate the exploration of a material's defect chemistry. A large number of features are provided and …☆21Updated 6 months ago
- Lecture materials for: Ab initio methods in solid state physics.☆22Updated 10 months ago
- Set of codes to extract force constants from force-displacements data, calculate phonon dispersion (FOCEX) and thermal transport properti…☆18Updated 3 months ago
- Parallel Lammps Python interface - control a mpi4py parallel LAMMPS instance from a serial python process or a Jupyter notebook - based o…☆35Updated last week
- Generating k-point grids with the best folding ratio or fewest irreducible k-points for a given density☆40Updated last year
- TDEP Tutorials☆32Updated 4 months ago
- ☆21Updated last year
- MAISE Module for Ab Initio Structure Evolution (MAISE)☆35Updated last month
- Course materials for NANO 106 - Crystallography of Materials☆36Updated 3 years ago
- ☆12Updated 5 years ago
- Natural Bond Orbital algorithm to handle systems characterized by periodic symmetry☆21Updated 3 years ago
- The TurboGAP code☆20Updated 3 weeks ago
- Python Package to Calculate IR Intensities from the Dipole Approximation with Phonopy and VASP☆29Updated 4 years ago
- Utility for applying the distortion symmetry method.☆28Updated last year
- This is a GPU optimized version of ShengBTE.☆17Updated last year
- python code to calculate inelastic-neutron-scattering dynamic structure factor, S(Q,w), from molecular dynamics trajectories using parall…☆19Updated 2 months ago
- A collection of command line utilities for manipulating VASP input / outpu☆25Updated 3 years ago
- PyDEF 2.0 is a scientific program. It is a post-treatment software for ab-initio calculations performed with the Vienna Ab-Initio Simulat…☆16Updated 6 years ago
- A Basic Symmetry Module (Python)☆17Updated 6 months ago
- Repository for UCSD NANO 266 Quantum Mechanical Modelling of Materials☆22Updated 11 months ago
- A computational framework to automate point defect calculations☆38Updated 7 years ago
- ☆20Updated 2 years ago
- A collection of crystal structures from first-principles simulations☆35Updated 5 years ago
- Quick tools for materials chemistry☆19Updated last year
- Onsager coefficients for interstitial and vacancy-mediated diffusion☆13Updated 8 months ago
- py-sc-fermi is a materials modelling code for calculating self-consistent Fermi energies and defect concentrations under thermodynamic eq…☆29Updated 4 months ago
- D3Q + thermal2☆26Updated last month