Radial Distribution Function(rdf) 镜像分布函数计算
☆15Nov 29, 2020Updated 5 years ago
Alternatives and similar repositories for Radial_Distribution_Function_rdf
Users that are interested in Radial_Distribution_Function_rdf are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- Correlation: A high-performance, Material Design GUI tool for the structural and dynamic analysis of liquids, amorphous solids, and cryst…☆21Updated this week
- vasp calculation flow☆22Sep 24, 2023Updated 2 years ago
- Dual Adaptive Sampling for Machine Learning Interatomic potential.☆10Dec 3, 2021Updated 4 years ago
- Tutorial files for alamode☆13Aug 6, 2024Updated last year
- DENSITY FUNCTIONAL THEORY EXERCISES. 本习题解答针对 DAVID S. SHOLL 的 Density functional theory: a practical introduction[1]一书。理论依据为密度泛函(DFT)理论，…☆66Aug 27, 2021Updated 4 years ago
- Wordpress hosting with auto-scaling on Cloudways • AdFully Managed hosting built for WordPress-powered businesses that need reliable, auto-scalable hosting. Cloudways SafeUpdates now available.
- Genetic algorithm for structure and phase prediction interfaced to GULP, LAMMPS and VASP.☆58Sep 25, 2023Updated 2 years ago
- Repository for UCSD NANO 266 Quantum Mechanical Modelling of Materials☆22Nov 13, 2024Updated last year
- 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
- py-sc-fermi is a materials modelling code for calculating self-consistent Fermi energies and defect concentrations under thermodynamic eq…☆30Jan 12, 2026Updated 2 months ago
- Open-source first-principles computational toolkit for the efficient calculation of the strength of materials in 1D, 2D, and 3D materials…☆24Mar 29, 2025Updated last year
- Materials Project Tool : An useful tool for manipulating, analying and visualization input and output of materials simulation codes.☆18Dec 8, 2022Updated 3 years ago
- Lecture materials for: Ab initio methods in solid state physics.☆28Jan 4, 2026Updated 2 months ago
- Tutorials of codes such as VASP, Quantum Espresso and Lammps☆14Sep 13, 2025Updated 6 months ago
- 《能源环境材料计算模拟方法》学习笔记，包括linux基础命令、pbs作业管理系统、vasp、materials studio等。☆24Mar 13, 2026Updated 2 weeks ago
- 1-Click AI Models by DigitalOcean Gradient • AdDeploy popular AI models on DigitalOcean Gradient GPU virtual machines with just a single click and start building anything your business needs.
- Scripts to extract various properties from VASP OUTCAR file☆12Jul 30, 2023Updated 2 years ago
- Python program for analyzing the output files of phonopy.☆14Sep 14, 2021Updated 4 years ago
- DFT simulation of He atom☆13Sep 21, 2021Updated 4 years ago
- Examples of using the Atomic Simulation Environment☆39Feb 15, 2016Updated 10 years ago
- A Julia package for fitting the equation of state of solids, and more☆15Sep 18, 2025Updated 6 months ago
- Generate LAMMPS datafile of confined tribological systems for NEMD simulations. Structure: slab-OFM-alkane-OFM-slab☆12Feb 27, 2026Updated last month
- Density functional theory workflows for finite temperature thermodynamics based on atomate workflows.☆16Nov 17, 2023Updated 2 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
- Density functional theory workflows for finite temperature thermodynamics based on atomate workflows.☆10Feb 11, 2021Updated 5 years ago
- End-to-end encrypted cloud storage - Proton Drive • AdSpecial offer: 40% Off Yearly / 80% Off First Month. Protect your most important files, photos, and documents from prying eyes.
- Harmonic phonon transmission calculations from molecular dynamics trajectories☆14Nov 11, 2019Updated 6 years ago
- This a toolkit repository to read, and analysis ab initio molecular dynamics simulations☆11Apr 11, 2021Updated 4 years ago
- Calculate 3rd order elastic constant.☆13Mar 23, 2025Updated last year
- 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
- A MATLAB program for simulating film growth using Kinetic Monte Carlo.☆15Mar 10, 2021Updated 5 years ago
- phq: a Fortran code to compute phonon quasiparticle properties and dispersions☆14Aug 16, 2019Updated 6 years ago
- Code to convert DFPT modes in OUTCAR files to VESTA images☆26Aug 14, 2022Updated 3 years ago
- Fluid-phase Free-energy Calculation package for LAMMPS☆29Feb 3, 2022Updated 4 years ago
- A software to calculate thermal conductivity quickly and accurately☆38Feb 20, 2020Updated 6 years ago
- Wordpress hosting with auto-scaling on Cloudways • AdFully Managed hosting built for WordPress-powered businesses that need reliable, auto-scalable hosting. Cloudways SafeUpdates now available.
- A code to simulate linearized phonon transport☆15May 7, 2017Updated 8 years ago
- Source codes of the 1st VASPKIT-PAPATERA CUP Awards☆27Sep 27, 2019Updated 6 years ago
- Defect analysis modules for pymatgen☆61Mar 20, 2026Updated last week
- Interfacial heat conductance☆13Sep 7, 2024Updated last year
- The thermal conductivity of a molecular dynamics system is calculated using the Green-Kubo fluctuation Dissipation Theorem☆15Feb 11, 2021Updated 5 years ago
- Kinetic Monte Carlo with multiple time scales and sensitivity analysis☆28Oct 29, 2022Updated 3 years ago
- A open source program for materials simulation data process, which is mainly based on Pymatgen code☆23Oct 9, 2019Updated 6 years ago