Machine learning exercises for the MolSim course (http://www.acmm.nl/molsim/molsim2023/index.html)
☆29Jan 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 last year
- Jupyter Book source files for 2022 MSD summer research internship.☆14Jul 10, 2023Updated 3 years ago
- Another Molecular String Representation☆11Aug 20, 2026Updated 2 weeks ago
- Tutorial on LLMs and agents☆32Sep 10, 2025Updated 11 months ago
- A quick tutorial for modern materials science, should the reader be not familiar with it and just wishing to crack the data☆19Aug 24, 2025Updated last year
- Managed Kubernetes at scale on DigitalOcean • AdDigitalOcean Kubernetes includes the control plane, bandwidth allowance, container registry, automatic updates, and more for free.
- The RASPA plugin for the AiiDA workflow and provenance engine. http://www.aiida.net☆13Aug 27, 2023Updated 3 years ago
- ☆23Updated this week
- Synthesis generative model☆48Apr 24, 2025Updated last year
- ☆54Jul 1, 2026Updated 2 months ago
- a curated list of resources for everyone interested in learning about digital chemistry☆50Jan 25, 2026Updated 7 months ago
- ☆24Nov 24, 2024Updated last year
- Extract structure-functions from data using XAI and LLMs☆27Jan 20, 2025Updated last year
- Repository of Jupyter Notebooks on Colab, Binder and Huggingface for Bio, Chemistry and Physics☆13Jul 29, 2023Updated 3 years ago
- An ecosystem for digital reticular chemistry☆52Sep 10, 2024Updated last year
- Managed Database hosting by DigitalOcean • AdPostgreSQL, MySQL, MongoDB, Kafka, Valkey, and OpenSearch available. Automatically scale up storage and focus on building your apps.
- (inactive) A web application client for chemical data analysis and visualization.☆18Jun 22, 2022Updated 4 years ago
- EPFL CH-457 "AI for chemistry"☆291Apr 3, 2026Updated 5 months ago
- Pykinetic is a project that aims to facilitate the automation and generation of kinetic and microkinetic models. Pykinetic acts as an int…☆13Jun 4, 2025Updated last year
- Python interface for Enhanced Monte Carlo (EMC)☆25Aug 31, 2026Updated last week
- A graph database tool for experimental data in materials science and chemistry.☆20Jan 7, 2025Updated last year
- Jupyter Book source files for MSD summer research internship.☆23Jul 6, 2023Updated 3 years ago
- Utilities for molecular volume calculation☆11Jun 4, 2018Updated 8 years ago
- Create new MOFs by combining generative AI and simulation on HPC☆30May 30, 2026Updated 3 months ago
- 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
- Managed Database hosting by DigitalOcean • AdPostgreSQL, MySQL, MongoDB, Kafka, Valkey, and OpenSearch available. Automatically scale up storage and focus on building your apps.
- UW CHEME 375 and applications in CHEME 310, 326. Chemical engineering scientific computing and numerical methods. Topics include curve fi…☆16Jun 3, 2023Updated 3 years ago
- LAMMPS input from lammpstutorials.github.io☆64Oct 1, 2025Updated 11 months ago
- Split a MOF into its building blocks.☆25Dec 24, 2022Updated 3 years ago
- Library for calculating exact ligand cone angles☆14Aug 21, 2022Updated 4 years ago
- A lammps fix module to perform path integral molecular dynamics (PIMD) tasks.☆11May 28, 2022Updated 4 years ago
- A Working Group on connecting and advancing interoperability of efforts on automated extraction of metadata from materials and chemical f…☆14Nov 19, 2025Updated 9 months 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
- CHEM331 - Physical Chemistry I☆11Dec 4, 2017Updated 8 years ago
- A python package for efficient conformer sampling for transition states☆30Aug 30, 2026Updated last week
- 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.
- A Python program for QM/MM Simulations based on the Perturbed Matrix Method☆27Oct 17, 2023Updated 2 years ago
- ☆126Feb 4, 2026Updated 7 months ago
- ☆14Jul 24, 2023Updated 3 years ago
- ☆30Mar 27, 2025Updated last year
- ☆11Jan 5, 2022Updated 4 years ago
- ☆18Oct 15, 2025Updated 10 months ago
- Repository for 2022 Summer DFT for Catalysis i-CoMSE workshop☆14Jul 13, 2023Updated 3 years ago