《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。
☆25Aug 12, 2026Updated 2 months ago
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☆17Apr 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
- perl script of Materials Studio☆35Apr 23, 2023Updated 3 years ago
- Density functional theory workflows for finite temperature thermodynamics based on atomate workflows.☆15Nov 17, 2023Updated 2 years ago
- Bare Metal GPUs on DigitalOcean Gradient AI • AdPurpose-built for serious AI teams training foundational models, running large-scale inference, and pushing the boundaries of what's possible.
- ☆64Dec 5, 2024Updated last year
- Files that go along with our youtube tutorial☆13May 16, 2019Updated 7 years ago
- Generating geometries for electronic structure calculations from CIF files.☆48Mar 23, 2026Updated 7 months ago
- A general parser for VASP☆16Oct 26, 2026Updated last week
- Visualize interactively phonon dispersions and their eigenvectors☆16Feb 7, 2025Updated last year
- Radial Distribution Function(rdf) 镜像分布函数计算☆15Nov 29, 2020Updated 5 years ago
- Material for the course Theories of Quantum Matter at the University of Cambridge☆12Jan 20, 2023Updated 3 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
- This is the source code for paper "Neural Network Potentials for Accelerated Metadynamics of Oxygen Reduction Kinetics at Au-Water Interf…☆24Jun 5, 2024Updated 2 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.
- Correlation: A high-performance, Material Design GUI tool for the structural and dynamic analysis of liquids, amorphous solids, and cryst…☆22Updated this week
- SimplySQS: An interactive interface for preparing and analyzing files for generation of special quasirandom structures (SQSs) using ATAT …☆22Oct 9, 2026Updated 3 weeks ago
- Source codes of the 1st VASPKIT-PAPATERA CUP Awards☆27Sep 27, 2019Updated 7 years ago
- ☆13Aug 19, 2026Updated 2 months ago
- A simple way to calculate Gibbs free energy from Vasp calculations☆63Mar 6, 2025Updated last year
- The open framework for on-the-fly off-lattice kinetic Monte Carlo simulations.☆16Mar 11, 2024Updated 2 years ago
- This repository gathers the SchNet4AIM code along with some instructions and readme files.☆15Mar 13, 2024Updated 2 years ago
- Normal Mode Analysis for Macromolecules☆18Apr 1, 2017Updated 9 years ago
- Grain-boundary generator with Atomman☆13Sep 24, 2022Updated 4 years ago
- GPU virtual machines on DigitalOcean Gradient AI • AdGet to production fast with high-performance AMD and NVIDIA GPUs you can spin up in seconds. The definition of operational simplicity.
- 分子动力学模拟(2017年春课程设计)☆11Jan 12, 2018Updated 8 years ago
- Density functional theory workflows for finite temperature thermodynamics based on atomate workflows.☆10Feb 11, 2021Updated 5 years ago
- Calculate higher-order elastic constant by first-principles or machine learning force field (interatomic potential)☆13Oct 24, 2026Updated last week
- A GUI program for plotting Minimal energy path on potential energy surface.☆45Jan 18, 2021Updated 5 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 last year
- A Python tool for local chemical space exploration of any structure based on their 3D geometry☆11Oct 4, 2024Updated 2 years ago
- A molecular dynamics simulation of liquid argon using a Lennard-Jones potential.☆14Aug 29, 2023Updated 3 years ago
- A Julia package for fitting the equation of state of solids, and more☆16Jun 18, 2026Updated 4 months ago
- CASTEPconv, a tool to automate convergence calculations with CASTEP☆15Aug 9, 2021Updated 5 years ago
- Bare Metal GPUs on DigitalOcean Gradient AI • AdPurpose-built for serious AI teams training foundational models, running large-scale inference, and pushing the boundaries of what's possible.
- Scripts to extract various properties from VASP OUTCAR file☆12Jul 30, 2023Updated 3 years ago
- Estimate the thermal conductivity using empirical models☆13Mar 19, 2021Updated 5 years ago
- Reading binary files generated by CASTEP in Python☆15Oct 15, 2025Updated last year
- Collection of Tutorials on Machine Learning Interatomic Potentials☆32Jul 26, 2024Updated 2 years ago
- Python package for calculating thermodynamic potentials from first-principles calculations☆14Sep 16, 2026Updated last month
- Python Processing Tool for Vasp Ipnut/Output☆13Jul 6, 2023Updated 3 years ago
- ☆25Nov 10, 2020Updated 5 years ago