qzhu2017 / XRDLinks
X-ray diffraction calculations
☆7Updated 2 years ago
Alternatives and similar repositories for XRD
Users that are interested in XRD are comparing it to the libraries listed below
Sorting:
- Implementation for computing nonradiative recombination rates in semiconductors☆48Updated 7 months ago
- Calculates Projected Phonon Spectral Energy Density (SED) from molecular dynamics atomic velocity data and phonon eigenvectors☆17Updated 4 years ago
- AICON2: A program for calculating transport properties quickly and accurately☆15Updated last year
- Course materials for NANO 106 - Crystallography of Materials☆34Updated 2 years ago
- generator of simple atomistic models☆28Updated 6 years ago
- Euphonic is a Python package for efficient simulation of phonon bandstructures, density of states and inelastic neutron scattering intens…☆37Updated 2 weeks ago
- Calculates various definitions of effective mass from the electronic bandstructure of a semiconductor.☆80Updated 3 weeks ago
- A grain boundary generation code☆67Updated last year
- A solver for the coupled and decoupled electron and phonon Boltzmann transport equations.☆51Updated this week
- A module for ASE for elastic constants calculation.☆42Updated 4 months ago
- Materials Interface: methods in computational materials science☆25Updated 8 years ago
- Interfacial Phonon code☆26Updated 2 years ago
- Massively parallel vibrational mode calculator.☆23Updated 9 months ago
- A set of tools for mapping and analysing the potential-energy surfaces along phonon modes.☆42Updated last year
- A c++ code to convert bestsqs.out from mcsqs (ATAT) to POSCAR for VASP.☆32Updated 9 years ago
- Molecular Simulation with Machine Learning - On-line workshop, July 13-14, 2020☆22Updated 4 years ago
- Automatic search for the most stable magnetic state of a given structure☆23Updated last year
- STM-2DScan.py is a postprocessing script for VASP code to generate STM images based on DFT-calculations. It firstly imports volumetric d…☆13Updated 5 years ago
- A computational framework to automate point defect calculations☆36Updated 7 years ago
- LiquidDiffract is a GUI program to process experimental X-ray diffraction data of liquids/amorphous solids.☆20Updated last year
- A code to estimate transport coefficients from the cepstral analysis of a (multi)variate current stationary time series -- [FKA "thermoce…☆42Updated 5 months ago
- A toolbox for quickly build inputs and analyze results of DFT codes☆43Updated last year
- Builds 2D heterostructures via coincidence lattice theory.☆14Updated last year
- Set of codes to extract force constants from force-displacements data, calculate phonon dispersion (FOCEX) and thermal transport properti…☆16Updated 2 months ago
- Ab-initio Interface Materials Simulation Project for Grain Boundaries (AIMSGB)☆62Updated last year
- Thermo_pw is a driver of quantum-ESPRESSO routines for the automatic computation of ab-initio material properties.☆53Updated this week
- Modified EPW code for first principles calculation of electron transport and thermoelectric property of materials, including electron-pho…☆26Updated 4 years ago
- Gaussian and Lorentzian smearing of simulated spectra☆40Updated 7 months ago
- Repository for spectral neighbor analysis potential (SNAP) model development.☆36Updated 4 years ago
- quick analysis of vasp calculation☆35Updated last year