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.
☆40Jan 5, 2026Updated 7 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:
- Atomic Coordinate Toolkit for visualizing and editing atomic structures inside VS Code.☆21Jul 17, 2026Updated 3 weeks ago
- Program Package for Sampling, Training and Applying ML-based Potential models☆13Jul 31, 2026Updated last week
- ☆18Feb 2, 2026Updated 6 months ago
- ☆16Feb 26, 2026Updated 5 months ago
- Test data for paper “αExtractor: a web server for automatic extraction of chemical structure from literature”☆19Dec 26, 2023Updated 2 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.
- Official implementation of "PIGNet2: a versatile deep learning-based proteinligand interaction prediction model for binding affinity scor…☆26Aug 18, 2025Updated 11 months ago
- Dataset of Organic Photovoltaics☆17Jul 6, 2026Updated last month
- ☆65Jul 9, 2026Updated last month
- Target-aware Variational Auto-encoders for Ligand Generation with Multimodal Protein Representation Learning☆32May 17, 2024Updated 2 years ago
- Code used to reproduce the hierarchical cluster analysis figures in the article.☆14Aug 21, 2024Updated last year
- ☆20Nov 28, 2022Updated 3 years ago
- ☆17Feb 20, 2025Updated last year
- pyCSH: automated generation of realistic bulk calcium silicate hydrate (C-S-H) structures.☆13Jun 26, 2024Updated 2 years ago
- Jupyter Notebooks with Titanic Classification using Decision Trees and Random Forest☆14Aug 26, 2017Updated 8 years ago
- GPUs on demand by Runpod - Special Offer Available • AdRun AI, ML, and HPC workloads on powerful cloud GPUs—without limits or wasted spend. Deploy GPUs in under a minute and pay by the second.
- Synthetic Accessibility via Fragment Assembly Generation☆24Jul 3, 2026Updated last month
- Fast and generalisable conversion of xyz Cartesian coordinates to a molecular graph across the *whole* periodic table.☆19Jul 19, 2026Updated 3 weeks ago
- Software package for spin dynamics☆14Jul 30, 2026Updated last week
- ☆10Jul 19, 2021Updated 5 years ago
- ☆12Oct 9, 2024Updated last year
- ☆20Feb 13, 2026Updated 5 months ago
- molecular point group symmetry lib☆20May 25, 2026Updated 2 months ago
- Python utilities for performing MECP (Minimum Energy Crossing Point) with Gaussian☆23Nov 27, 2020Updated 5 years ago
- The core of the SEAMM environment and graphical interface.☆17Jul 29, 2026Updated last week
- 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.
- Python Rapid Artificial Intelligence Ab Initio Molecular Dynamics☆26Aug 26, 2022Updated 3 years ago
- Finite Element Solvers for Atomic Structure Calculations☆11Apr 10, 2026Updated 3 months ago
- The Density Functional Theory for Electrolyte Solutions☆10Sep 13, 2022Updated 3 years ago
- The public repository of the Chronus Quantum (ChronusQ) Software Package☆24Jul 2, 2026Updated last month
- Statistical mechanics models such as random cluster models, random growth models and related processes.☆12Jan 24, 2025Updated 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
- ☆23Apr 10, 2025Updated last year
- ☆41Feb 4, 2026Updated 6 months ago
- When you face some problem in drug discovery, just delete☆13Aug 3, 2024Updated 2 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.
- Machine learning force field method on transition state searching in Catalyst☆15Sep 5, 2025Updated 11 months ago
- A wrapper to run xtb inside Gaussian.☆29Aug 18, 2020Updated 5 years ago
- Unofficial implementation of YOTO (You Only Train Once) applied to Class balanced loss☆23May 3, 2020Updated 6 years ago
- UROP Project @ Coley Group☆27Jan 22, 2023Updated 3 years ago
- Contains the MD model used in the article Dewapriya and Miller, J. Appl. Mech. 88(10): 101005 (2021).☆14Jul 14, 2021Updated 5 years ago
- This is the official code repository for the paper NeurIPS 2024 spotlight paper "Kermut: Composite kernel regression for protein variant …☆45Aug 5, 2025Updated last year
- A geometric deep learning model for predicting molecular tensorial properties and selected spectra with high accurately and efficiency☆14Nov 10, 2024Updated last year