This program calculates the main correlation functions of a material: Radial Distribution Function (J(r)), Pair Distribution Function (g(r)) and Plane Angle Distribution (PAD).
☆21Updated this week
Alternatives and similar repositories for Correlation
Users that are interested in Correlation are comparing it to the libraries listed below
Sorting:
- Radial Distribution Function(rdf) 镜像分布函数计算☆15Nov 29, 2020Updated 5 years ago
- This program computes the sum-frequency generation (SFG) spectrum for a give MD trajectory of interfacial water molecules. The program ca…☆12Jul 24, 2023Updated 2 years ago
- Python program for analyzing the output files of phonopy.☆14Sep 14, 2021Updated 4 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
- Calculates the pair distribution function (PDF) of a POSCAR file.☆12Mar 7, 2016Updated 9 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
- Tutorials of codes such as VASP, Quantum Espresso and Lammps☆14Sep 13, 2025Updated 5 months ago
- Python Processing Tool for Vasp Ipnut/Output☆13Jul 6, 2023Updated 2 years ago
- MDANSE: Molecular Dynamics Analysis for Neutron Scattering Experiments☆27Updated this week
- Lecture materials for: Ab initio methods in solid state physics.☆28Jan 4, 2026Updated last month
- Automation of VASP DFT workflows with ASE - application scripts☆14May 24, 2023Updated 2 years ago
- First-principles calculated elastic and mechanical properties of 2D materials and their heterostructures☆16Mar 5, 2024Updated last year
- Python package for calculating thermodynamic potentials from first-principles calculations☆14Dec 22, 2023Updated 2 years ago
- Sample codes on computational solid state physics☆17Aug 15, 2020Updated 5 years ago
- Source codes of the 1st VASPKIT-PAPATERA CUP Awards☆27Sep 27, 2019Updated 6 years ago
- VELAS is a user-friendly open-source toolbox for the visualization and analysis of elastic anisotropy written in GNU Octave that can be u…☆18May 13, 2025Updated 9 months ago
- Tutorials for DeepModeling projects.☆16Apr 3, 2025Updated 10 months ago
- VASP - Localized Orbital Locator + Electron Localizability Indicator☆18Dec 18, 2022Updated 3 years ago
- Python scripts to postprocess Quantum Espresso calclations.☆20Mar 21, 2020Updated 5 years ago
- ☆17Dec 13, 2022Updated 3 years ago
- Repository for UCSD NANO 266 Quantum Mechanical Modelling of Materials☆22Nov 13, 2024Updated last year
- A software to calculate thermal conductivity quickly and accurately☆35Feb 20, 2020Updated 6 years ago
- Materials Project Tool : An useful tool for manipulating, analying and visualization input and output of materials simulation codes.☆18Dec 8, 2022Updated 3 years ago
- 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
- ☆27Dec 16, 2024Updated last year
- atomes: codeblocks dev files☆15Updated this week
- Calculation of phonon participation rates - used to characterize atomic vibrational information including the degree of localization and …☆24Dec 17, 2025Updated 2 months ago
- ☆24Jan 22, 2026Updated last month
- A code to compute the radial distribution function☆21Feb 22, 2019Updated 7 years ago
- Projected Electronic Bands in Quantum Espresso☆15Oct 21, 2025Updated 4 months ago
- Useful tools integrated for VASP/Wannier90 interface☆12Aug 31, 2022Updated 3 years ago
- ☆13Nov 16, 2022Updated 3 years ago
- Input files and results of paper: Phase equilibrium of liquid water and hexagonal from ice enhanced sampling molecular dynamics simulatio…☆10Apr 9, 2021Updated 4 years ago
- Density functional theory workflows for finite temperature thermodynamics based on atomate workflows.☆10Feb 11, 2021Updated 5 years ago
- Scripts to extract various properties from VASP OUTCAR file☆12Jul 30, 2023Updated 2 years ago
- This a toolkit repository to read, and analysis ab initio molecular dynamics simulations☆11Apr 11, 2021Updated 4 years ago
- A repository hosting materials used during Wannier-related tutorials and schools☆45Jun 9, 2024Updated last year
- Calculate 3rd order elastic constant.☆13Mar 23, 2025Updated 11 months ago
- Restructure single parabolic band(RSPB) model used for thermoelectricity☆10Jul 25, 2025Updated 7 months ago