Machine learning exercises for the MolSim course (http://www.acmm.nl/molsim/molsim2023/index.html)
☆28Jan 16, 2024Updated 2 years ago
Alternatives and similar repositories for ml_molsim
Users that are interested in ml_molsim are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- RunAI&KG prize winner of the 2024 LLM hackathon in materials and chemistry. Create a glossary out of your manuscript in materials and che…☆12Aug 15, 2025Updated 7 months ago
- a curated list of resources for everyone interested in learning about digital chemistry☆41Jan 25, 2026Updated 2 months ago
- Jupyter Book source files for 2022 MSD summer research internship.☆13Jul 10, 2023Updated 2 years ago
- Another Molecular String Representation☆10Updated this week
- A quick tutorial for modern materials science, should the reader be not familiar with it and just wishing to crack the data☆16Aug 24, 2025Updated 7 months ago
- End-to-end encrypted email - Proton Mail • AdSpecial offer: 40% Off Yearly / 80% Off First Month. All Proton services are open source and independently audited for security.
- Tutorial on LLMs and agents☆30Sep 10, 2025Updated 6 months ago
- The RASPA plugin for the AiiDA workflow and provenance engine. http://www.aiida.net☆13Aug 27, 2023Updated 2 years ago
- ☆23Mar 5, 2026Updated 3 weeks ago
- Synthesis generative model☆48Apr 24, 2025Updated 11 months ago
- Probing the limitations of multimodal language models for chemistry and materials research☆23Feb 1, 2026Updated last month
- Jupyter Book source files for MSD summer research internship.☆22Jul 6, 2023Updated 2 years ago
- Extract structure-functions from data using XAI and LLMs☆27Jan 20, 2025Updated last year
- ☆24Nov 24, 2024Updated last year
- Repository of Jupyter Notebooks on Colab, Binder and Huggingface for Bio, Chemistry and Physics☆13Jul 29, 2023Updated 2 years ago
- Wordpress hosting with auto-scaling on Cloudways • AdFully Managed hosting built for WordPress-powered businesses that need reliable, auto-scalable hosting. Cloudways SafeUpdates now available.
- An ecosystem for digital reticular chemistry☆52Sep 10, 2024Updated last year
- Introductory course on the Vienna Ab Initio Simulation Package (VASP) given by Dr. Federico Dattila at the Institute of Chemical Research…☆30Oct 30, 2022Updated 3 years ago
- (inactive) A web application client for chemical data analysis and visualization.☆18Jun 22, 2022Updated 3 years ago
- Chemical Data Science and Engineering - University of Toronto☆22Nov 21, 2025Updated 4 months ago
- Pykinetic is a project that aims to facilitate the automation and generation of kinetic and microkinetic models. Pykinetic acts as an int…☆12Jun 4, 2025Updated 9 months ago
- Tracking citations of atomistic simulation engines☆27Updated this week
- A graph database tool for experimental data in materials science and chemistry.☆19Jan 7, 2025Updated last year
- Python interface for Enhanced Monte Carlo (EMC)☆23Mar 2, 2026Updated 3 weeks ago
- UW CHEME 375 and applications in CHEME 310, 326. Chemical engineering scientific computing and numerical methods. Topics include curve fi…☆15Jun 3, 2023Updated 2 years ago
- Proton VPN Special Offer - Get 70% off • AdSpecial partner offer. Trusted by over 100 million users worldwide. Tested, Approved and Recommended by Experts.
- A Python program for QM/MM Simulations based on the Perturbed Matrix Method☆26Oct 17, 2023Updated 2 years ago
- Bottom-up Open-source Coarse-graining Software☆21Aug 9, 2024Updated last year
- ☆15Mar 3, 2026Updated 3 weeks ago
- CHEM331 - Physical Chemistry I☆11Dec 4, 2017Updated 8 years ago
- A lammps fix module to perform path integral molecular dynamics (PIMD) tasks.☆11May 28, 2022Updated 3 years ago
- Library for calculating exact ligand cone angles☆14Aug 21, 2022Updated 3 years ago
- LAMMPS input from lammpstutorials.github.io☆58Oct 1, 2025Updated 5 months ago
- Create new MOFs by combining generative AI and simulation on HPC☆27Mar 20, 2026Updated last week
- Utilities for molecular volume calculation☆11Jun 4, 2018Updated 7 years ago
- End-to-end encrypted cloud storage - Proton Drive • AdSpecial offer: 40% Off Yearly / 80% Off First Month. Protect your most important files, photos, and documents from prying eyes.
- EPFL CH-457 "AI for chemistry"☆255Mar 16, 2026Updated last week
- ☆126Feb 4, 2026Updated last month
- Data files which may be used to test examples accompanying the book "Computer Simulation of Liquids" by Michael P. Allen and Dominic J. T…☆15Oct 7, 2017Updated 8 years ago
- Corrections to the text of the book "Computer Simulation of Liquids" by Michael P. Allen and Dominic J. Tildesley (2nd edition, Oxford Un…☆32Mar 21, 2023Updated 3 years ago
- A python package to deconstruct MOFs into building units, compute porosity, remove unbound guests and compute cheminfomatic data of build…☆24Feb 4, 2026Updated last month
- Learning Molecular Dynamics with LAMMPS☆16Jan 15, 2024Updated 2 years ago
- A force field for the simulation of inorganic-organic interfaces (INTERFACE-CHARMM, INTERFACE-PCFF)☆20Feb 14, 2024Updated 2 years ago