分子动力学模拟后处理python脚本
☆26Sep 18, 2025Updated last year
Alternatives and similar repositories for 01_python_script
Users that are interested in 01_python_script are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- hrtem lattice fringe image analysis algorithms - developed for carbon nanostructure analysis☆10Jan 9, 2026Updated 8 months ago
- A TCL code for the calculation of mass/number density of a system.☆19Jun 21, 2024Updated 2 years ago
- A framework that predicts the molecular structure when given Infrared and 13C Nuclear magnetic resonance spectra without referring to any…☆10Jan 17, 2024Updated 2 years ago
- For the purpose of post progressing of MD carried by gromacs☆24Jul 2, 2025Updated last year
- LigParGen package version☆14Aug 20, 2026Updated last month
- Managed Database hosting by DigitalOcean • AdPostgreSQL, MySQL, MongoDB, Kafka, Valkey, and OpenSearch available. Automatically scale up storage and focus on building your apps.
- ☆12Jun 19, 2021Updated 5 years ago
- Automate the discovery of stable 2D materials stacked on substrates (either another 2d or substrate surface)! Compute the properties of t…☆14Apr 2, 2026Updated 5 months ago
- Mirror of http://zeoplusplus.org/☆15May 3, 2018Updated 8 years ago
- ☆16Feb 17, 2026Updated 7 months ago
- Builds 2D heterostructures via coincidence lattice theory.☆16Nov 21, 2023Updated 2 years ago
- ☆15Nov 7, 2022Updated 3 years ago
- A force field for the simulation of inorganic-organic interfaces (INTERFACE-CHARMM, INTERFACE-PCFF)☆25Feb 14, 2024Updated 2 years ago
- Helpers for working with pymatgen structure graphs.☆11Feb 4, 2025Updated last year
- tugHall: a simulator of cancer cell evolution based on the hallmarks of cancer, linked to the mutational states of tumor-related genes. T…☆13Dec 11, 2023Updated 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.
- An interactive structure viewer alongside its simulated diffraction pattern☆19Aug 31, 2026Updated 3 weeks ago
- A set of processes/pipelines for bioinformatics☆15Sep 19, 2026Updated last week
- a workflow to do constant potential thermodynamic integration in VASP☆12Dec 19, 2024Updated last year
- R package for the identification of cancer-associated mutated genes using gene expression and mutation data.☆11Oct 29, 2021Updated 4 years ago
- Python Rapid Artificial Intelligence Ab Initio Molecular Dynamics☆26Aug 26, 2022Updated 4 years ago
- ☆14Jun 24, 2024Updated 2 years ago
- SCAKS-Hub: A flask-powered web app for micro-kinetics analysis☆12Mar 5, 2019Updated 7 years ago
- ☆15Mar 28, 2026Updated 5 months ago
- Tools to be used with the Atomic Simulation Environment (ASE). Currently, the main features are for VASP.☆14Nov 6, 2012Updated 13 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.
- bash scripts for buiding and managing hpc based on open hpc.☆23Dec 27, 2025Updated 9 months ago
- Kinase-Substrate Enrichment Analysis (KSEA) App☆10May 2, 2017Updated 9 years ago
- Pan-cancer quantification of neoantigen-mediated immunoediting in cancer evolution☆14May 4, 2022Updated 4 years ago
- ☆13Mar 5, 2024Updated 2 years ago
- Training code used to optimize reaxff force field (via LAMMPS)☆20May 29, 2017Updated 9 years ago
- example demonstrating a free energy estimation starting from OFF and OpenMM☆12Oct 21, 2020Updated 5 years ago
- Python-based web scraper for extracting gene summaries from GeneCards.☆12Oct 3, 2024Updated last year
- An introductory course to eQTL analysis.☆10Jul 11, 2025Updated last year
- A unified and modular interface to homology modelling software☆12Sep 27, 2023Updated 3 years ago
- 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.
- This is the Python code and original data of "Machine-Learning Guided Discovery and Optimization of Additives in Preparing Cu Catalyst fo…☆14Mar 16, 2023Updated 3 years ago
- XMU Chenglab Wiki☆110Updated this week
- A python package for simulation and analysis of dynamic Boolean network models☆11Jan 23, 2019Updated 7 years ago
- GRADE: A code to determine clathrate hydrate structures. GRADE analyzes atomic positions of water molecules to compute the number of 5(12…☆23Jun 19, 2023Updated 3 years ago
- MCP tools to connect LLMs and ABACUS jobs☆28Apr 7, 2026Updated 5 months ago
- ☆24Aug 7, 2023Updated 3 years ago
- ☆12May 3, 2025Updated last year