《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。
☆24Jul 21, 2026Updated this week
Alternatives and similar repositories for wiki
Users that are interested in wiki are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- Perl scripts to help out with material studio and CASTEP☆10Feb 18, 2015Updated 11 years ago
- An attention-based deep neural network for thermoelectric transport properties☆18Apr 5, 2023Updated 3 years ago
- BoltzTraP_Tools is an interface written using Python 2 language. It allows to parse and plot BoltzTraP output DATA☆19Mar 7, 2021Updated 5 years ago
- Generating geometries for electronic structure calculations from CIF files.☆48Mar 23, 2026Updated 4 months ago
- perl script of Materials Studio☆31Apr 23, 2023Updated 3 years ago
- Wordpress hosting with auto-scaling - Free Trial Offer • AdFully Managed hosting for WordPress and WooCommerce businesses that need reliable, auto-scalable performance. Cloudways SafeUpdates now available.
- Radial Distribution Function(rdf) 镜像分布函数计算☆15Nov 29, 2020Updated 5 years ago
- ☆61Dec 5, 2024Updated last year
- Material for the course Theories of Quantum Matter at the University of Cambridge☆12Jan 20, 2023Updated 3 years ago
- Density functional theory workflows for finite temperature thermodynamics based on atomate workflows.☆16Nov 17, 2023Updated 2 years ago
- Files that go along with our youtube tutorial☆12May 16, 2019Updated 7 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
- Visualize interactively phonon dispersions and their eigenvectors☆15Feb 7, 2025Updated last year
- Correlation: A high-performance, Material Design GUI tool for the structural and dynamic analysis of liquids, amorphous solids, and cryst…☆22Updated this week
- Interactive interface for preparing and analyzing files for generation of special quasirandom structures (SQSs) using ATAT mcsqs☆21Updated this week
- Deploy to Railway using AI coding agents - Free Credits Offer • AdUse Claude Code, Codex, OpenCode, and more. Autonomous software development now has the infrastructure to match with Railway.
- ☆13Jul 18, 2025Updated last year
- Source codes of the 1st VASPKIT-PAPATERA CUP Awards☆27Sep 27, 2019Updated 6 years ago
- A Julia package for fitting the equation of state of solids, and more☆16Jun 18, 2026Updated last month
- Normal Mode Analysis for Macromolecules☆18Apr 1, 2017Updated 9 years ago
- Density functional theory workflows for finite temperature thermodynamics based on atomate workflows.☆10Feb 11, 2021Updated 5 years ago
- CASTEPconv, a tool to automate convergence calculations with CASTEP☆14Aug 9, 2021Updated 4 years ago
- 分子动力学模拟(2017年春课程设计)☆11Jan 12, 2018Updated 8 years ago
- A molecular dynamics simulation of liquid argon using a Lennard-Jones potential.☆14Aug 29, 2023Updated 2 years ago
- Calculate 3rd order elastic constant.☆13Mar 23, 2025Updated last year
- Deploy open-source AI quickly and easily - Special Bonus Offer • AdRunpod Hub is built for open source. One-click deployment and autoscaling endpoints without provisioning your own infrastructure.
- Scripts to extract various properties from VASP OUTCAR file☆12Jul 30, 2023Updated 2 years 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…☆20Oct 29, 2025Updated 8 months ago
- A Fortran90 program for unfolding phonon dispersions☆12Jun 12, 2020Updated 6 years ago
- Collection of Tutorials on Machine Learning Interatomic Potentials☆29Jul 26, 2024Updated last year
- An open-source framework to treat strongly correlated materials using DMFT.☆30Jul 13, 2026Updated last week
- Python package for calculating thermodynamic potentials from first-principles calculations☆14Dec 22, 2023Updated 2 years ago
- Python Processing Tool for Vasp Ipnut/Output☆13Jul 6, 2023Updated 3 years ago
- ☆78Sep 14, 2023Updated 2 years ago
- Accelerating Metadynamics-Based Free-Energy Calculations with Adaptive Machine Learning Potentials☆18Jun 9, 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.
- A simple way to calculate Gibbs free energy from Vasp calculations☆62Mar 6, 2025Updated last year
- ☆24Nov 10, 2020Updated 5 years ago
- Genetic algorithm for structure and phase prediction interfaced to GULP, LAMMPS and VASP.☆59Sep 25, 2023Updated 2 years ago
- Scripts to calculate elastic properties from a set of strained structures☆21Jul 3, 2024Updated 2 years ago
- Installation steps for various programs like VASP, LAMMPS, Quantum Espresso, Siesta in parallel☆16Jul 26, 2020Updated 5 years ago
- A collection of files related to machine learning force fields☆25Oct 25, 2023Updated 2 years ago
- A collection of basic routines for Molecular Dynamics simulations implemented in Julia☆13Nov 4, 2025Updated 8 months ago