A mini-course offered to Undergrad chemistry students
☆22Dec 30, 2021Updated 4 years ago
Alternatives and similar repositories for Comp_PhysChem_Basic
Users that are interested in Comp_PhysChem_Basic are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- Tutorials about computational chemistry☆13Sep 22, 2024Updated 2 years ago
- Alchemical machine learning interatomic potentials☆39Nov 8, 2024Updated last year
- Contains Jupyter notebooks and other materials prepared for the course Numerical Methods offered at TIFR Hyderabad (https://moldis-group.…☆13Dec 26, 2022Updated 3 years ago
- Materials for the ML schools at IISC 2025☆14Jan 18, 2025Updated last year
- Quick tools for materials chemistry☆19May 29, 2024Updated 2 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.
- VMD Audio/Text control with natural language☆19May 12, 2021Updated 5 years ago
- ☆66Jul 25, 2025Updated last year
- Quantum to Molecular Mechanics (Q2MM)☆25Sep 4, 2026Updated last month
- This repository contains neccessary code to train AnisoNet, an equivariant graph neural network for predicting dielectric tensors of crys…☆14Feb 20, 2026Updated 7 months ago
- Code to accompany "Practical Cheminformatics With Open Source Software"☆16Feb 24, 2022Updated 4 years ago
- This git repository will serve as a companion to a forthcoming chapter in "Quantum Chemistry in the Age of Machine Learning"☆14Jul 22, 2024Updated 2 years ago
- Program for revealing non-covalent interactions☆37Oct 21, 2022Updated 3 years ago
- Calculation of vibrational spectra with quantum nuclear motion☆14Sep 18, 2024Updated 2 years ago
- ☆10Sep 26, 2025Updated 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.
- Jupyter Notebooks for Python Introduction, University of Basel, May 2020☆14May 15, 2020Updated 6 years ago
- Some useful VMD scrpits☆10May 24, 2016Updated 10 years ago
- ☆15Jun 11, 2024Updated 2 years ago
- calculate chemical bond strength in solids, surfaces and molecules☆24Sep 6, 2025Updated last year
- Repository for 9th I-CoMSE virtual workshop for machine learning for molecules☆15May 3, 2025Updated last year
- Learning Machine Learning☆14Aug 24, 2023Updated 3 years ago
- TDEP Tutorials☆38Jun 1, 2025Updated last year
- ☆11Mar 28, 2026Updated 6 months ago
- Quantum machine learning (QML) molecular representations and core functions☆27Feb 21, 2026Updated 7 months ago
- Managed Database hosting by DigitalOcean • AdPostgreSQL, MySQL, MongoDB, Kafka, Valkey, and OpenSearch available. Automatically scale up storage and focus on building your apps.
- Shaded 😎 quantile plots☆12Apr 14, 2022Updated 4 years ago
- molecule design for fluorescence☆12Nov 22, 2021Updated 4 years ago
- A molecular identifier and descriptor for all domains of chemistry.☆26Aug 24, 2026Updated last month
- A document for the Living Journal of Computational Molecular Science (LiveCoMS) which describes basic training for molecular simulations …☆119Dec 29, 2018Updated 7 years ago
- Python package for working with nucleic acid structural designs.☆16Apr 24, 2018Updated 8 years ago
- A collection of scripts which I have developed to use GROMACS, for both compute clusters and post-simulation analysis.☆12Jul 15, 2014Updated 12 years ago
- Natural language computational chemistry command line interface.☆46Feb 4, 2023Updated 3 years ago
- Collective atomic modulation analysis with irreducible space-group representation☆18Updated this week
- Quantum computing tutorial held in Argonne National Laboratory in June of 2023☆13Jun 30, 2023Updated 3 years ago
- GPU virtual machines on DigitalOcean Gradient AI • AdGet to production fast with high-performance AMD and NVIDIA GPUs you can spin up in seconds. The definition of operational simplicity.
- Molecular Crystal Representation from Transformer☆17Dec 19, 2024Updated last year
- PyMOL plugin to calculate accessible contact volumes on PDB structures☆13Mar 17, 2025Updated last year
- Materials for 2023 workshop at CCPBioSim Training Week https://www.ccpbiosim.ac.uk/events/upcoming-events/eventdetail/104/-/training-week☆31Sep 27, 2023Updated 3 years ago
- ☆39Aug 11, 2023Updated 3 years ago
- ☆120Jan 19, 2022Updated 4 years ago
- Local Environment-based Atomic Features☆13Dec 19, 2024Updated last year
- An example Jupyter Notebook for calculating partial charges using Psi4☆12Dec 5, 2021Updated 4 years ago