A structured, community-driven learning hub for computational chemistry, covering foundations, methods, tools, practical workflows, and hands-on examples to help learners build a clear and systematic understanding of the field.
☆37Jan 5, 2026Updated 2 months ago
Alternatives and similar repositories for Compuchem_selflearn_resources
Users that are interested in Compuchem_selflearn_resources are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- Program Package for Sampling, Training and Applying ML-based Potential models☆12Feb 25, 2026Updated last month
- ☆23Apr 15, 2025Updated 11 months ago
- ☆20Mar 19, 2026Updated last week
- ☆17Feb 20, 2025Updated last year
- ☆19Feb 13, 2026Updated last month
- 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.
- Code used to reproduce the hierarchical cluster analysis figures in the article.☆14Aug 21, 2024Updated last year
- 机器学习预测表面物种性质 Predict property on surface using machine learning with SOAP encode☆17Dec 27, 2018Updated 7 years ago
- Jupyter Notebooks with Titanic Classification using Decision Trees and Random Forest☆14Aug 26, 2017Updated 8 years ago
- ☆50Feb 12, 2026Updated last month
- ☆40Feb 4, 2026Updated last month
- ☆12Oct 9, 2024Updated last year
- The Density Functional Theory for Electrolyte Solutions☆10Sep 13, 2022Updated 3 years ago
- Software package for spin dynamics☆13Updated this week
- When you face some problem in drug discovery, just delete☆13Aug 3, 2024Updated last year
- 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.
- Framework for Molecular Aggregate Excitation☆31Updated this week
- A pymatgen addon for parsing Quantum ESPRESSO files☆32Nov 30, 2024Updated last year
- UROP Project @ Coley Group☆27Jan 22, 2023Updated 3 years ago
- Tutorial for the usage of the dcTMD approach and Langevin simulations employing the trypsin-benzamidine complex as example.☆11Jul 15, 2024Updated last year
- Let's benchmark quantum chemistry packages!☆23Nov 3, 2020Updated 5 years ago
- Python-based tool to calculate instantaneous interfaces and concentration/orientation profiles from molecular simulation trajectories in …☆12Nov 5, 2019Updated 6 years ago
- Statistical mechanics models such as random cluster models, random growth models and related processes.☆12Jan 24, 2025Updated last year
- A dissipative particle dynamics (DPD) project.☆13Aug 16, 2023Updated 2 years ago
- PAPRECA hybrid off-lattice kinetic Monte Carlo/molecular dynamics (kMC/MD) simulator☆15Aug 15, 2025Updated 7 months 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.
- Molecular graph deep sets learning for mixture property modeling.☆32Jan 28, 2025Updated last year
- Python Rapid Artificial Intelligence Ab Initio Molecular Dynamics☆22Mar 5, 2026Updated 3 weeks ago
- A library for converting molecular topologies☆13May 20, 2015Updated 10 years ago
- FEniCS code for the fracture model of Kumar et al. JMPS 2020: https://www.sciencedirect.com/science/article/pii/S0022509620302623☆15Nov 25, 2021Updated 4 years ago
- Awesome list about AI4Polymer☆18Sep 23, 2025Updated 6 months ago
- Code for reviewers☆12Oct 8, 2024Updated last year
- Input files and results of paper: Phase equilibrium of liquid water and hexagonal from ice enhanced sampling molecular dynamics simulatio…☆10Apr 9, 2021Updated 4 years ago
- a demonstration of Davidson eigensolver for TDA and TDDFT problem based on PySCF☆11Sep 24, 2024Updated last year
- General Intermolecular Force Field based on Tight-Binding Quantum Chemical Calculations☆11Dec 22, 2021Updated 4 years ago
- Open source password manager - Proton Pass • AdSecurely store, share, and autofill your credentials with Proton Pass, the end-to-end encrypted password manager trusted by millions.
- Solvent network analysis. Hop is a python package based on MDAnalysis to analyze solvation dynamics.☆15Sep 20, 2018Updated 7 years ago
- Local deployment guidance of Qwen3 for developer, and CLI script implementation.☆16May 1, 2025Updated 10 months ago
- ☆27Aug 8, 2025Updated 7 months ago
- Source code for "Nucleosome plasticity is a critical element of chromatin liquid–liquid phase separation and multivalent nucleosome inter…☆13Jun 17, 2022Updated 3 years ago
- In this project, we give python and C++ codes for the Ring Polymer Molecular Dynamics (RMPD) to calculate the time correlation function(…☆12Dec 31, 2017Updated 8 years ago
- An intuitive open-source framework specific to radical pair spin dynamics.☆17Mar 6, 2026Updated 2 weeks ago
- How-to for working with COMSOL for Crystal Plasticity☆10Aug 10, 2020Updated 5 years ago