cp2k postprocessing tools
☆80Feb 21, 2026Updated 5 months ago
Alternatives and similar repositories for cp2kdata
Users that are interested in cp2kdata are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- Python tools to handle CP2K output files☆53Updated this week
- XMU Chenglab Wiki☆109Jun 3, 2026Updated 2 months ago
- A command line and python toolkit featured artificial intelligence × ab initio for complex chemistry systems research.☆97Jul 30, 2026Updated last week
- A Python package for manipulating atomistic data of software in computational science☆253Updated this week
- Python Cp2k interface☆105Jun 7, 2022Updated 4 years ago
- Simple, predictable pricing with DigitalOcean hosting • AdAlways know what you'll pay with monthly caps and flat pricing. Enterprise-grade infrastructure trusted by 600k+ customers.
- Fully validating pure-python CP2K input file tools including preprocessing capabilities☆62Updated this week
- Repository for 2022 Summer DFT for Catalysis i-CoMSE workshop☆14Jul 13, 2023Updated 3 years ago
- 高通量建立vasp模型和批量分析模型性质（High throughput VASP model and batch analysis model properties）☆13Aug 23, 2021Updated 4 years ago
- Tutorials of codes such as VASP, Quantum Espresso and Lammps☆14Aug 5, 2026Updated last week
- Generating Deep Potential with Python☆76Jul 30, 2026Updated last week
- A package to process electrochemical results from atomistic simulations.☆17Jun 5, 2026Updated 2 months ago
- Quantum chemistry and solid state physics software package☆1,182Updated this week
- Correlation: A high-performance, Material Design GUI tool for the structural and dynamic analysis of liquids, amorphous solids, and cryst…☆22Aug 4, 2026Updated last week
- DEPRECATED: Simple python scripts to somehow mangle CP2K output and generate some input☆29Apr 18, 2019Updated 7 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.
- The deep potential generator to generate a deep-learning based model of interatomic potential energy and force field☆395Jul 21, 2026Updated 3 weeks ago
- Benchmark of crystal structure prediction algorithms☆15Jun 9, 2025Updated last year
- Tutorials on CP2K calculations☆68Dec 16, 2021Updated 4 years ago
- Packmol - Initial configurations for molecular dynamics simulations☆366May 27, 2026Updated 2 months ago
- VASP - Localized Orbital Locator + Electron Localizability Indicator☆18Dec 18, 2022Updated 3 years ago
- A simple program to solve the Eyring Equation and first/second order kinetics.☆22Jun 23, 2025Updated last year
- a workflow to do constant potential thermodynamic integration in VASP☆12Dec 19, 2024Updated last year
- Gromacs to Lammps simulation converter☆95Dec 9, 2023Updated 2 years ago
- A collection of workflows that are built with DFlow.☆11May 13, 2024Updated 2 years ago
- AI Agents on DigitalOcean Gradient AI Platform • AdBuild production-ready AI agents using customizable tools or access multiple LLMs through a single endpoint. Create custom knowledge bases or connect external data.
- Tutorials showcasing various capabilities of Libra☆28Aug 3, 2026Updated last week
- CrystalGRW: Generative Modeling of Crystal Structures with Targeted Properties via Geodesic Random Walks☆15May 22, 2026Updated 2 months ago
- DeePMD-kit plugin for various graph neural network models☆56Aug 3, 2026Updated last week
- A tool to create pixel-accurate energy diagrams as ChemDraw object☆78Feb 2, 2025Updated last year
- A deep learning package for many-body potential energy representation and molecular dynamics☆2,006Updated this week
- SCAKS-Hub: A flask-powered web app for micro-kinetics analysis☆12Mar 5, 2019Updated 7 years ago
- Package to perform automatic bonding analysis with the program Lobster in the field of computational materials science and quantum chemis…☆124Aug 5, 2026Updated last week
- calculate chemical bond strength in solids, surfaces and molecules☆24Sep 6, 2025Updated 11 months ago
- 2nd generation of the Deep Potential GENerator☆43Aug 3, 2026Updated last week
- 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.
- Deep Modeling for Molecular Simulation, two-day virtual workshop, July 7-8, 2022☆52Jul 21, 2022Updated 4 years ago
- an automatic reaction network generator for reactive molecular dynamics simulation☆101Aug 3, 2026Updated last week
- 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☆129Feb 22, 2022Updated 4 years ago
- Reproduce partial features of DeePMD-kit using PyTorch.☆19Dec 14, 2021Updated 4 years ago
- A 22.9 million carbon atom dataset☆16Mar 7, 2023Updated 3 years ago
- A unified framework for machine learning collective variables for enhanced sampling simulations☆145Jul 25, 2026Updated 2 weeks ago
- Simulation Input/Output for LAMMPS with ReaxFF for Atomistic Corrosion Modelling☆34May 14, 2019Updated 7 years ago