ashtonmv / twod_materialsLinks
High throughput workflow tools for characterizing 2D materials in VASP.
☆21Updated last year
Alternatives and similar repositories for twod_materials
Users that are interested in twod_materials are comparing it to the libraries listed below
Sorting:
- Toolkit using the Atomistic Simulation Environment (ASE)☆19Updated 5 years ago
- Course materials for NANO 106 - Crystallography of Materials☆34Updated 2 years ago
- A module for ASE for elastic constants calculation.☆42Updated 4 months ago
- Julia codes to play with Phonons☆24Updated 6 years ago
- Builds 2D heterostructures via coincidence lattice theory.☆14Updated last year
- Repository for spectral neighbor analysis potential (SNAP) model development.☆36Updated 4 years ago
- MAISE Module for Ab Initio Structure Evolution (MAISE)☆34Updated 10 months ago
- TDEP Tutorials☆29Updated this week
- Generate data file for lammps using force field and a POSCAR (VASP) like input file.☆17Updated 9 years ago
- PDielec is a Python package for post-processing solid state QM and MM calculations of Infrared Spectra☆13Updated this week
- MAterials Simulation Toolkit for use with pymatgen☆17Updated last year
- A set of tools for mapping and analysing the potential-energy surfaces along phonon modes.☆42Updated last year
- Onsager coefficients for interstitial and vacancy-mediated diffusion☆11Updated 4 months ago
- Extracts full elastic tensor from VASP OUTCAR and calculates some useful quantities☆26Updated 9 years ago
- Docs and examples for Quantum-Espresso☆16Updated 8 years ago
- Code to convert DFPT modes in OUTCAR files to VESTA images☆24Updated 2 years ago
- Set of codes to extract force constants from force-displacements data, calculate phonon dispersion (FOCEX) and thermal transport properti…☆16Updated 2 months ago
- potfit force-matching code☆37Updated last year
- ☆20Updated last year
- Kubo-Greenwood for transport properties from First Principle Molecular Dynamics with VASP☆24Updated 4 years ago
- AICON2: A program for calculating transport properties quickly and accurately☆15Updated last year
- Natural Bond Orbital algorithm to handle systems characterized by periodic symmetry☆20Updated 3 years ago
- python wrappers for generating training files for the ReaxFF code☆24Updated 11 years ago
- Compressive sensing lattice dynamics☆28Updated 3 months ago
- generator of simple atomistic models☆28Updated 6 years ago
- Calculates the pair distribution function (PDF) of a POSCAR file.☆12Updated 9 years ago
- A collection of structures, force constants and phonon data obtained from first-principles calculations☆40Updated 4 years ago
- Making life easier using scripting languages (Bash and Python) to facilitate multiple VASP simulation jobs preparation, submission and an…☆13Updated 10 years ago
- Tools for Phono(3)py power users.☆33Updated last year
- A collection of command line utilities for manipulating VASP input / outpu☆25Updated 3 years ago