cp2k postprocessing tools
☆80Feb 21, 2026Updated 7 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☆54Sep 14, 2026Updated last week
- XMU Chenglab Wiki☆110Sep 10, 2026Updated last week
- A command line and python toolkit featured artificial intelligence × ab initio for complex chemistry systems research.☆99Aug 16, 2026Updated last month
- A Python package for manipulating atomistic data of software in computational science☆254Sep 14, 2026Updated last week
- Python Cp2k interface☆105Jun 7, 2022Updated 4 years ago
- Virtual machines for every use case on DigitalOcean • AdGet dependable uptime with 99.99% SLA, simple security tools, and predictable monthly pricing with DigitalOcean's virtual machines, called Droplets.
- Fully validating pure-python CP2K input file tools including preprocessing capabilities☆62Sep 14, 2026Updated last 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 5 years ago
- Tutorials of codes such as VASP, Quantum Espresso and Lammps☆14Aug 5, 2026Updated last month
- Generating Deep Potential with Python☆78Updated this week
- A package to process electrochemical results from atomistic simulations.☆17Jun 5, 2026Updated 3 months ago
- Quantum chemistry and solid state physics software package☆1,211Updated this week
- Correlation: A high-performance, Material Design GUI tool for the structural and dynamic analysis of liquids, amorphous solids, and cryst…☆22Updated this week
- DEPRECATED: Simple python scripts to somehow mangle CP2K output and generate some input☆29Apr 18, 2019Updated 7 years ago
- 1-Click AI Models by DigitalOcean Gradient • AdDeploy popular AI models on DigitalOcean Gradient GPU virtual machines with just a single click. Zero configuration with optimized deployments.
- The deep potential generator to generate a deep-learning based model of interatomic potential energy and force field☆399Updated this week
- 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☆379May 27, 2026Updated 3 months ago
- VASP - Localized Orbital Locator + Electron Localizability Indicator☆19Dec 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
- End-to-end encrypted email - Proton Mail • AdSpecial offer: 40% Off Yearly / 80% Off First Month. All Proton services are open source and independently audited for security.
- Tutorials showcasing various capabilities of Libra☆28Sep 5, 2026Updated 2 weeks ago
- CrystalGRW: Generative Modeling of Crystal Structures with Targeted Properties via Geodesic Random Walks☆15May 22, 2026Updated 4 months ago
- A tool to create pixel-accurate energy diagrams as ChemDraw object☆79Feb 2, 2025Updated last year
- SCAKS-Hub: A flask-powered web app for micro-kinetics analysis☆12Mar 5, 2019Updated 7 years ago
- A deep learning package for many-body potential energy representation and molecular dynamics☆2,049Updated this week
- Package to perform automatic bonding analysis with the program Lobster in the field of computational materials science and quantum chemis…☆127Updated this week
- calculate chemical bond strength in solids, surfaces and molecules☆24Sep 6, 2025Updated last year
- 2nd generation of the Deep Potential GENerator☆43Sep 7, 2026Updated 2 weeks ago
- Deep Modeling for Molecular Simulation, two-day virtual workshop, July 7-8, 2022☆52Jul 21, 2022Updated 4 years ago
- Deploy on Railway without the complexity - Free Credits Offer • AdConnect your repo and Railway handles the rest with instant previews. Quickly provision container image services, databases, and storage volumes.
- an automatic reaction network generator for reactive molecular dynamics simulation☆103Updated this 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☆145Updated this week
- Simulation Input/Output for LAMMPS with ReaxFF for Atomistic Corrosion Modelling☆34May 14, 2019Updated 7 years ago
- CP2K Editor is a simple GUI for creating input files in the atomistic program CP2K. It is a easy and fast way to create the complex input…☆60Jul 15, 2019Updated 7 years ago