Fixing bond length in relaxation process for VASP
☆12Jun 16, 2020Updated 6 years ago
Alternatives and similar repositories for VASP_BOND_FIX
Users that are interested in VASP_BOND_FIX are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- Source codes of the 1st VASPKIT-PAPATERA CUP Awards☆27Sep 27, 2019Updated 7 years ago
- DFT post processing tools☆26Jul 24, 2024Updated 2 years ago
- STM-2DScan.py is a postprocessing script for VASP code to generate STM images based on DFT-calculations. It firstly imports volumetric d…☆15Mar 30, 2020Updated 6 years ago
- A python based, MPI enabled, Monte-Carlo calculation of 2D system using Metropolis algorithm.☆40Dec 26, 2021Updated 4 years ago
- Visualizations☆14Jan 10, 2022Updated 4 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.
- GPUMD and LAMMPS helper functions for thermal computations☆10May 21, 2022Updated 4 years ago
- Scripts for analyzing VASP output and preparing VASP input, especially for NEB calculations.☆20Feb 21, 2019Updated 7 years ago
- A play ground for PythTb, Kwant, Pybinding and Wannier90 👾, and MORE☆15Mar 25, 2019Updated 7 years ago
- Manager for first-principles calculations☆19Nov 2, 2026Updated last week
- quick analysis of vasp calculation☆38Jun 7, 2024Updated 2 years ago
- ☆15Sep 14, 2025Updated last year
- ☆12Feb 28, 2020Updated 6 years ago
- Pymatgen-based script to collect structural descriptors from many atomic structures.☆13Nov 29, 2025Updated 11 months ago
- Dual Adaptive Sampling for Machine Learning Interatomic potential.☆10Dec 3, 2021Updated 4 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.
- Calculate higher-order elastic constant by first-principles or machine learning force field (interatomic potential)☆14Oct 24, 2026Updated 2 weeks ago
- An useful tool to submit your VASP job on HPC, manage your jobs and extract eneries...自动化VASP任务提交、计算结果提取,任务文件管理的工具☆76Sep 18, 2020Updated 6 years ago
- ☆19Oct 24, 2018Updated 8 years ago
- Genetic Algorithm for Structure and Phase Prediction☆20Aug 25, 2016Updated 10 years ago
- create wavefunction file from selected spin, kpoint and band index in VASP wavecar☆14Jan 24, 2022Updated 4 years ago
- Natural Bond Orbital algorithm to handle systems characterized by periodic symmetry☆21Dec 5, 2021Updated 4 years ago
- Add on-site SOC to Wannier Hamiltonian.☆18Mar 24, 2021Updated 5 years ago
- Fix lattice component(s) during relaxation in VASP☆148Nov 27, 2025Updated 11 months 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
- 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.
- An updated version of the VASP2WANNIER90v2 interface☆111Sep 19, 2023Updated 3 years ago
- Convert a POSCAR-format-like file to a XSF file (visualized by XCrySDen)☆18Apr 19, 2022Updated 4 years ago
- VASP WAVECAR parser (Plotting pseudo wavefunction and get wavecar brief info)☆16Aug 19, 2022Updated 4 years ago
- Unfolding the band structure of a supercell obtained with VASP☆26Dec 28, 2022Updated 3 years ago
- Notes and exercises of Prof. Yiheng Lin's quantum mechanics course☆12Mar 17, 2022Updated 4 years ago
- A Python and Machine Learning methods implementation for Crystal Structure Prediction and Diffraction Study☆13Apr 1, 2025Updated last year
- This software package simulates the reduction of graphene oxide and calculates the optical response of the generated sp2 domains☆11Dec 22, 2016Updated 9 years ago
- Computational High-Entropy Alloy Tools☆11May 1, 2023Updated 3 years ago
- A plugin to AiiDA for running simulations with VASP☆66Updated this week
- Managed hosting for WordPress and PHP on Cloudways • AdManaged hosting for WordPress, Magento, Laravel, or PHP apps, on multiple cloud providers. Deploy in minutes on Cloudways by DigitalOcean.
- 《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
- A tool to draw Graphene Oxide 3D chemical structures. (Python 2.7)☆11Nov 27, 2017Updated 8 years ago
- VaspCZ: an Efficient VASP Computation Assistant Program, with High Throughput Computing. 包含静态优化、过渡态计算、振动分析等☆133Feb 22, 2022Updated 4 years ago
- Bash and Python scripts to perform simple post-processing and analyses on VASP calculation outputs.☆25Dec 10, 2017Updated 8 years ago
- Tools for computing spectral heat current distribution using LAMMPS NEMD simulations.☆15Mar 11, 2020Updated 6 years ago
- ☆64Dec 5, 2024Updated last year
- Kubo-Greenwood for transport properties from First Principle Molecular Dynamics with VASP☆32Aug 5, 2020Updated 6 years ago
Are these results useful?