peizong / DIST-ToolkitView external linksLinks
Generate atomic structures for common defects in materials
☆19Apr 22, 2024Updated last year
Alternatives and similar repositories for DIST-Toolkit
Users that are interested in DIST-Toolkit are comparing it to the libraries listed below
Sorting:
- Description, readme and source-files for crystIT, a python based program to calculated complexity measures for crystal structures based o…☆16Dec 24, 2025Updated last month
- MD2D: a python module for accurate determination of diffusion coefficient from molecular dynamics☆22Feb 17, 2023Updated 2 years ago
- The FPTE package is a collection of tools for finite pressure temperature elastic constants calculation. Features include, but are not l…☆17Jan 19, 2025Updated last year
- Random symmetric initialization of crystals☆25Jan 6, 2018Updated 8 years ago
- Automation of VASP DFT workflows with ASE - application scripts☆14May 24, 2023Updated 2 years ago
- A general parser for VASP☆15Updated this week
- A user package of LAMMPS software enabling simulations using linearized machine learning potentials☆10Feb 4, 2026Updated last week
- Ab-initio Interface Materials Simulation Project for Grain Boundaries (AIMSGB)☆70Mar 15, 2024Updated last year
- Creating elastic structures using LAMMPS☆12Jan 30, 2023Updated 3 years ago
- A real-space DFT code☆16Dec 4, 2020Updated 5 years ago
- Toolkit for visualizing phase stability and defects diagrams from DFT calculations of multicomponent materials.☆19Feb 20, 2024Updated last year
- This code deals with MD trajectory from VASP. It calculates lattice parameters, RMSD, and coordination number and also generates .xyz out…☆11Oct 11, 2021Updated 4 years ago
- Materials Project Tool : An useful tool for manipulating, analying and visualization input and output of materials simulation codes.☆17Dec 8, 2022Updated 3 years ago
- Generating k-point grids with the best folding ratio or fewest irreducible k-points for a given density☆40Aug 12, 2024Updated last year
- More efficient and faster version of pyscal☆28Jan 27, 2026Updated 2 weeks ago
- Scripts for analyzing VASP output and preparing VASP input, especially for NEB calculations.☆20Feb 21, 2019Updated 6 years ago
- This package provides the interface module between aenet [1] and LAMMPS [2], patch of aenet for the LAMMPS library, and Artificial Neural…☆22Oct 29, 2023Updated 2 years ago
- Threaded implementation of grid-based Bader charge analysis.☆17Oct 19, 2023Updated 2 years ago
- DFT post processing tools☆26Jul 24, 2024Updated last year
- Computation of lattice Green function for dislocation topologies☆12Dec 21, 2018Updated 7 years ago
- Scripts to extract various properties from VASP OUTCAR file☆12Jul 30, 2023Updated 2 years ago
- 高通量建立vasp模型和批量分析模型性质（High throughput VASP model and batch analysis model properties）☆13Aug 23, 2021Updated 4 years ago
- Useful tools integrated for VASP/Wannier90 interface☆12Aug 31, 2022Updated 3 years ago
- ☆12Sep 24, 2024Updated last year
- Python program for analyzing the output files of phonopy.☆14Sep 14, 2021Updated 4 years ago
- Projected Electronic Bands in Quantum Espresso☆15Oct 21, 2025Updated 3 months ago
- Richard Skelton's code for dislocations☆11Jan 23, 2019Updated 7 years ago
- Generating geometries for electronic structure calculations from CIF files.☆47Nov 6, 2024Updated last year
- A toolkit for automatic calculation and analysis of elastic constants☆54Mar 20, 2024Updated last year
- A module for ASE for elastic constants calculation.☆47Jan 5, 2026Updated last month
- Script library mainly about chemical physics.☆24Jun 15, 2025Updated 7 months ago
- Grand canonical optimization of grain boundary phases.☆31May 9, 2025Updated 9 months ago
- A python implementation of spherical Bessel transform (SBT) based on algorithm proposed by J. Talman.☆13Dec 18, 2023Updated 2 years ago
- Based on the classical lattice model (Heisenberg, XY, XYZ, etc.), code Ether has been developed to study the thermodynamics of ANY CRYST…☆15Mar 28, 2025Updated 10 months ago
- DFT simulation of He atom☆13Sep 21, 2021Updated 4 years ago
- Restructure single parabolic band(RSPB) model used for thermoelectricity☆10Jul 25, 2025Updated 6 months ago
- CPLAP is a program designed to determine the thermodynamical stability of a material, and, if it is stable, to determine the ranges of th…☆19Oct 29, 2025Updated 3 months ago
- Corrections for formation energy and eigenvalues for charged defect simulations☆14Apr 18, 2023Updated 2 years ago
- Interfacial heat conductance☆13Sep 7, 2024Updated last year