adguerra / LAMMPSStructuresLinks
Creating elastic structures using LAMMPS
☆12Updated 2 years ago
Alternatives and similar repositories for LAMMPSStructures
Users that are interested in LAMMPSStructures are comparing it to the libraries listed below
Sorting:
- The thermal conductivity of a molecular dynamics system is calculated using the Green-Kubo fluctuation Dissipation Theorem☆14Updated 4 years ago
- Projected Electronic Bands in Quantum Espresso☆15Updated 2 months ago
- Set of Kohn-Sham DFT inputs (CASTEP format) for which the SCF iterations are difficult to converge☆13Updated 6 years ago
- This code deals with MD trajectory from VASP. It calculates lattice parameters, RMSD, and coordination number and also generates .xyz out…☆11Updated 4 years ago
- Corrections for formation energy and eigenvalues for charged defect simulations☆14Updated 2 years ago
- Electro-Chemical Optimizer☆12Updated 8 months ago
- Python Processing Tool for Vasp Ipnut/Output☆13Updated 2 years ago
- ☆13Updated 2 years ago
- Set of codes to extract force constants from force-displacements data, calculate phonon dispersion (FOCEX) and thermal transport properti…☆18Updated 3 weeks ago
- SLABCC: Total energy correction code for charged periodic slab models. Project is currently maintained at https://codeberg.org/meisam/sla…☆17Updated 11 months ago
- STM-2DScan.py is a postprocessing script for VASP code to generate STM images based on DFT-calculations. It firstly imports volumetric d…☆15Updated 5 years ago
- bands4vasp -- post processing package for the analysis of unfolded eigenstates in VASP, and much more: band structures, 2D and 3D Fermi s…☆14Updated 5 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
- Generate isosurface from density data☆14Updated 7 months ago
- Restructure single parabolic band(RSPB) model used for thermoelectricity☆10Updated 5 months ago
- This is a GPU optimized version of ShengBTE.☆18Updated last year
- python code to calculate inelastic-neutron-scattering dynamic structure factor, S(Q,w), from molecular dynamics trajectories using parall…☆21Updated 4 months ago
- AICON2: A program for calculating transport properties quickly and accurately☆15Updated 2 years ago
- Tools required to calculate the SLME of materials☆13Updated last year
- BoltzTraP_Tools is an interface written using Python 2 language. It allows to parse and plot BoltzTraP output DATA☆18Updated 4 years ago
- Visualizations☆14Updated 3 years ago
- ☆11Updated 9 years ago
- Minimum-strain symmetrization of Bravais lattices☆18Updated 5 years ago
- Python library for computing electron-phonon renormalizations from finite displacements☆11Updated 11 months ago
- Python scripts to postprocess Quantum Espresso calclations.☆20Updated 5 years ago
- extract third order force constants from TDEP output☆10Updated 5 years 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 7 months ago
- Python program for analyzing the output files of phonopy.☆14Updated 4 years ago
- WanTiBEXOS code repository☆15Updated 2 weeks ago
- Interfacial heat conductance☆13Updated last year