☆15Nov 13, 2022Updated 3 years ago
Alternatives and similar repositories for CP2K_kit
Users that are interested in CP2K_kit are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- Code and scripts for theoretical and computational chemistry, developed in TCCL, Department of Chemistry, Tsinghua University. These sc…☆23Nov 29, 2013Updated 12 years ago
- Ab Initio Energies☆10Nov 22, 2025Updated 5 months ago
- Multi-collinear functional☆10Feb 12, 2026Updated 2 months ago
- A lammps fix module to perform path integral molecular dynamics (PIMD) tasks.☆11May 28, 2022Updated 3 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…☆59Jul 15, 2019Updated 6 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.
- Document and code of python and PySCF approach XYG3 type of density functional 2nd-derivative realization☆68Aug 12, 2025Updated 8 months ago
- efficient TDDFT-ris based on MOKIT and PySCF☆20Jan 18, 2026Updated 3 months ago
- DEPRECATED: Simple python scripts to somehow mangle CP2K output and generate some input☆29Apr 18, 2019Updated 7 years ago
- Gold-Standard Chemical Database 138 (GSCDB138)☆34Mar 19, 2026Updated last month
- Point symmetry analysis tool for theoretical chemistry objects☆22Apr 20, 2026Updated 2 weeks ago
- Tool for finding atomic environments in crystal structures☆23Mar 6, 2026Updated last month
- Tutorials of codes such as VASP, Quantum Espresso and Lammps☆14Apr 22, 2026Updated last week
- Embedding module for VASP and tools for its use.☆10Feb 20, 2025Updated last year
- ☆20Feb 13, 2026Updated 2 months 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.
- Python tools to handle CP2K output files☆50Apr 27, 2026Updated last week
- XCFun: A library of exchange-correlation functionals with arbitrary-order derivatives☆61Nov 30, 2022Updated 3 years ago
- Force Distribution Analysis (FDA) for GROMACS☆36Jun 18, 2024Updated last year
- MRH's research code☆27Apr 27, 2026Updated last week
- Tutorials on CP2K calculations☆66Dec 16, 2021Updated 4 years ago
- Documentation at https://qiskit-community.github.io/qiskit-nature-pyscf/☆22Aug 12, 2025Updated 8 months ago
- Main repository for the CP-PAW code☆12Updated this week
- DMRG and DMRGSCF☆15Mar 8, 2024Updated 2 years ago
- Generate isosurface from density data☆14Mar 7, 2026Updated last month
- 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.
- ☆10Sep 27, 2024Updated last year
- gammcor code☆11Mar 10, 2026Updated last month
- QXMD: Non-adiabatic Quantum Molecular Dynamics Simulation Engine☆14Updated this week
- Materials Project Tool : An useful tool for manipulating, analying and visualization input and output of materials simulation codes.☆18Dec 8, 2022Updated 3 years ago
- Common molecule fragments for visualization in Avogadro☆17Apr 1, 2026Updated last month
- Reactive MD pipeline for GROMACS using Kinetic Monte Carlo / Molecular Dynamics (KIMMDY)☆21Apr 27, 2026Updated last week
- Python package for enhancing VASP AIMD simulations and analysis☆13Jul 1, 2025Updated 10 months ago
- A comprehensive C++ program for calculating molecular thermochemistry properties from quantum chemistry outputs (Gaussian, Orca, GAMESS, …☆26Feb 22, 2026Updated 2 months ago
- Personal collection of scripts to handle FHI-aims calculations.☆11May 26, 2024Updated last year
- 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.
- Genetic Algorithm for Structure and Phase Prediction☆20Aug 25, 2016Updated 9 years ago
- Topology Optimization for Porous Electrodes☆12Mar 16, 2023Updated 3 years ago
- Molecular integrals over Gaussian basis functions using sympy.☆16Oct 2, 2024Updated last year
- reactive MD python pipeline for GROMACS using Kinetic Monte Carlo / Molecular Dynamics (KIMMDY)☆14Nov 19, 2019Updated 6 years ago
- A Python package for the creation of input files for CP2K, MACE-torch, MatterSim, SevenNet, ORB and Grace as well as the post-processing …☆25Updated this week
- ☆15Mar 3, 2026Updated 2 months ago
- 收集了一些计算化学相关的推荐资料。☆34Dec 31, 2024Updated last year