cndaqiang / Radial_Distribution_Function_rdf
Radial Distribution Function(rdf) 镜像分布函数计算
☆15Updated 3 years ago
Related projects: ⓘ
- MD2D: a python module for accurate determination of diffusion coefficient from molecular dynamics☆20Updated last year
- Calculate 3rd order elastic constant.☆12Updated 2 years ago
- Calculation of phonon participation rates - used to characterize atomic vibrational information including the degree of localization and …☆21Updated 2 years ago
- TDEP Tutorials☆18Updated 10 months ago
- DFT simulation of He atom☆10Updated 2 years ago
- DFT post processing tools☆23Updated last month
- Tutorials of codes such as VASP, Quantum Espresso and Lammps☆12Updated 5 months ago
- Python scripts to postprocess Quantum Espresso calclations.☆17Updated 4 years ago
- A collection of tips, scripts, tools and files to improve your workflow, or simply help you start with ab initio Molecular Dynamics (AIMD…☆16Updated last year
- Python scripts to investigate the phonon transport for perfect crystal on the basis of NEGF theory☆19Updated 4 years ago
- Tutorials for Quantum Espresso☆15Updated 2 years ago
- A code to compute the radial distribution function☆19Updated 5 years ago
- Allen-Feldman thermal conductivity compatible to GULP implementation☆17Updated 5 months ago
- quick analysis of vasp calculation☆34Updated 3 months ago
- Interfacial Phonon code☆25Updated 2 years ago
- Tools for computing spectral heat current distribution using LAMMPS NEMD simulations.☆16Updated 4 years ago
- This GitHub repository contains additional information supporting published manuscripts☆15Updated last week
- ☆14Updated 3 weeks ago
- NIST Interatomic Potential Repository property calculation tools☆9Updated this week
- ☆14Updated 4 years ago
- Python Package to Calculate IR Intensities from the Dipole Approximation with Phonopy and VASP☆25Updated 3 years ago
- Automation of VASP DFT workflows with ASE - application scripts☆11Updated last year
- Harmonic phonon transmission calculations from molecular dynamics trajectories☆11Updated 4 years ago
- A lightweight python package for reading and writing VASP ML_AB files☆28Updated 8 months ago
- Kubo-Greenwood for transport properties from First Principle Molecular Dynamics with VASP☆22Updated 4 years ago
- This API_Phonons is a set of python scripts and functions for interfacing different packages for phonon modeling.☆13Updated 2 weeks ago
- Materials Project Tool : An useful tool for manipulating, analying and visualization input and output of materials simulation codes.☆15Updated last year
- Tutorials on atomic simulations related to my research☆25Updated 2 years ago
- ☆20Updated last year
- A self-adaptive spin-constraining scheme based on cDFT, operating as an extension to VASP☆23Updated 9 months ago