CHE 599 at Oregon State University
☆21Dec 4, 2020Updated 5 years ago
Alternatives and similar repositories for data_science_course
Users that are interested in data_science_course are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- predicting charges on MOF atoms via a message passing MOFs☆24Aug 18, 2020Updated 5 years ago
- AARON (An Automated Reaction Optimizer for New catalysts) automates DFT optimizations of TS structures for asymmetric catalytic reactions…☆15Jan 12, 2021Updated 5 years ago
- ☆25Dec 15, 2025Updated 7 months ago
- autoDIAS: a python tool for an automated Distortion/Interaction Activation Strain Analysis☆20Aug 25, 2021Updated 4 years ago
- Ideal Adsorbed Solution Theory☆66Jul 11, 2021Updated 5 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.
- See http://dx.doi.org/10.1039/C7SC04156J for more details☆11Aug 28, 2023Updated 2 years ago
- Name Reaction Ontology☆49Updated this week
- Molecular machine learning toolkit☆28Sep 24, 2021Updated 4 years ago
- Matching algorithms for LightGraphs.jl☆13Oct 21, 2021Updated 4 years ago
- Common molecule fragments for visualization in Avogadro☆17Apr 1, 2026Updated 4 months ago
- Automated Transition States Builder☆11Jun 1, 2023Updated 3 years ago
- ☆12Sep 9, 2020Updated 5 years ago
- metallocage construction and binding affinity calculations☆16May 30, 2023Updated 3 years ago
- Automated reaction mechanism generator and general boxed molecular dynamics package for accelerated sampling in molecular dynamics simula…☆16Jul 28, 2021Updated 5 years ago
- Deploy to Railway using AI coding agents - Free Credits Offer • AdUse Claude Code, Codex, OpenCode, and more. Autonomous software development now has the infrastructure to match with Railway.
- A Python 3 class for communication with serial devices such as hotplate stirrers, vacuum pumps etc.☆15Jun 16, 2021Updated 5 years ago
- End-to-end ML workflow based on the talk I gave in CHE596.☆12Jul 26, 2024Updated 2 years ago
- Julia package towards classical molecular modeling of nanoporous materials☆57Jun 27, 2024Updated 2 years ago
- Repository of Jupyter Notebooks on Colab, Binder and Huggingface for Bio, Chemistry and Physics☆13Jul 29, 2023Updated 3 years ago
- Gaussian Approximation Potential Training☆17Jan 22, 2022Updated 4 years ago
- Talk about IPython frontends and backends for PyData SV 2014☆18Sep 7, 2017Updated 8 years ago
- Quick tools for materials chemistry☆19May 29, 2024Updated 2 years ago
- ☆15Jun 8, 2022Updated 4 years ago
- Simple HPC queuing system adapter for Python on based jinja templates to automate the submission script creation.☆35Aug 3, 2026Updated last week
- Deploy to Railway using AI coding agents - Free Credits Offer • AdUse Claude Code, Codex, OpenCode, and more. Autonomous software development now has the infrastructure to match with Railway.
- (inactive) A web application client for chemical data analysis and visualization.☆18Jun 22, 2022Updated 4 years ago
- Scripts and instructions for deploying ORCA quantum chemistry program on Linux.☆17Jan 14, 2026Updated 6 months ago
- Make valid molecular graphs!☆23Mar 8, 2024Updated 2 years ago
- SAPT energy calculator built using MDAnalysis and Psi4☆15May 26, 2025Updated last year
- APDFT calculates quantumchemical results for many molecules at once.☆14Jul 6, 2023Updated 3 years ago
- Quick Reaction Coordinate: normal mode displacement of transition structures☆44Jun 11, 2026Updated last month
- Automatically test chemical kinetic models using experimental data☆21Aug 3, 2026Updated last week
- ☆20Jun 21, 2022Updated 4 years ago
- Fast continuum solvation based on domain decomposition☆30Updated this week
- Deploy to Railway using AI coding agents - Free Credits Offer • AdUse Claude Code, Codex, OpenCode, and more. Autonomous software development now has the infrastructure to match with Railway.
- Command line and webapp for retrosynthetic disconnections, molecular complexity and synthetic accessibility metrics☆18Aug 14, 2024Updated last year
- A graph database tool for experimental data in materials science and chemistry.☆20Jan 7, 2025Updated last year
- PyTorch Autodiff DFT-D4 Implementation.☆25Aug 3, 2026Updated last week
- Algorithmic inversion of extended connectivity fingerprints (ECFP)☆24Sep 21, 2024Updated last year
- VMD Audio/Text control with natural language☆19May 12, 2021Updated 5 years ago
- Python script for command-line manipulation of molecules☆22May 20, 2026Updated 2 months ago
- ☆22Jul 23, 2026Updated 2 weeks ago