☆36Sep 4, 2013Updated 12 years ago
Alternatives and similar repositories for dataset
Users that are interested in dataset are comparing it to the libraries listed below
Sorting:
- MCPB Bundle for connecting Claude Desktop to Macuse. Macuse is a macOS app that bridges AI assistants with native macOS functionality.☆22Mar 3, 2026Updated 2 weeks ago
- Deep neural network based prediction model for gene essentiality prediction in microbes☆10Feb 11, 2021Updated 5 years ago
- S-expressions parser in the Go programming language☆20Jun 20, 2013Updated 12 years ago
- Genetic algorithm to convert 3D-RISM solvent densities to explicit water molecules in binding pockets☆13Dec 19, 2017Updated 8 years ago
- Accelerated molecular crystal structure determination from powder diffraction data☆13Jun 20, 2025Updated 9 months ago
- Automated reaction mechanism generator and general boxed molecular dynamics package for accelerated sampling in molecular dynamics simula…☆16Jul 28, 2021Updated 4 years ago
- md++ code☆14Updated this week
- Supplementary scripts for Z1+ users☆17Dec 12, 2025Updated 3 months ago
- CuPd cluster expansion calculations☆12Oct 27, 2016Updated 9 years ago
- Quantum Mechanical Bespoke Force Field Derivation Toolkit☆15Jun 23, 2020Updated 5 years ago
- A general forcefield for phonon properties of metal-organic frameworks☆13Sep 13, 2020Updated 5 years ago
- ☆17Nov 19, 2024Updated last year
- A Python library for polymerization kinetics and related chemical engineering calculations.☆18Updated this week
- A code for calculating MBTR molecule/crystal structure representation. (https://doi.org/10.1088/2632-2153/aca005)☆13Nov 15, 2022Updated 3 years ago
- OpenRSP: open-ended response theory.☆16Aug 16, 2020Updated 5 years ago
- Catalog files for Kanseki Repository 各種漢籍目録☆39Dec 14, 2018Updated 7 years ago
- Genetic Algorithm (GA) program for optimizing the parameters of a polarizable force field based on the AMOEBA functional form☆13Jul 27, 2018Updated 7 years ago
- Powder X-ray diffraction Rietveld refinement using FullProf.☆12Mar 20, 2022Updated 4 years ago
- Bottom-up Open-source Coarse-graining Software☆21Aug 9, 2024Updated last year
- Repository for the featurization of the NiCOlit reaction dataset and machine learning model training for yield prediction☆14Sep 13, 2022Updated 3 years ago
- GPU Accelerated 3D Cell Simulator☆12Feb 14, 2026Updated last month
- Python Virtual Atomic Force Microscope☆13May 27, 2021Updated 4 years ago
- Onsager coefficients for interstitial and vacancy-mediated diffusion☆14Jan 31, 2025Updated last year
- Builder for molecular systems☆17Feb 3, 2026Updated last month
- PDielec is a Python package for post-processing solid state QM and MM calculations of Infrared Spectra☆15Feb 24, 2026Updated 3 weeks ago
- CHE 599 at Oregon State University☆21Dec 4, 2020Updated 5 years ago
- A unified interface to compute hydrodynamic displacements.☆13Mar 7, 2026Updated last week
- Github Issue Blog Platform,Monkey Write, Monkey Read. Github Issue 博客平台, 黑客写字,画家悦读。☆17Feb 13, 2019Updated 7 years ago
- redis-cluster-dockerfile☆11May 18, 2015Updated 10 years ago
- AARON (An Automated Reaction Optimizer for New catalysts) automates DFT optimizations of TS structures for asymmetric catalytic reactions…☆16Jan 12, 2021Updated 5 years ago
- pywindow is a Python package for structural analysis of discrete molecules with voids and windows, individually, in molecular systems and…☆13Sep 29, 2025Updated 5 months ago
- Gaussian Approximation Potential Training☆17Jan 22, 2022Updated 4 years ago
- ☆17May 12, 2025Updated 10 months ago
- Code used to reproduce the hierarchical cluster analysis figures in the article.☆14Aug 21, 2024Updated last year
- Shared repo for trajectory analysis and infrastructure development☆23Feb 21, 2024Updated 2 years ago
- [JCIM'25] AccFG: Functional Group Extraction and Molecular Structure Comparison☆26Dec 27, 2025Updated 2 months ago
- 贝叶斯思维☆15Jan 5, 2019Updated 7 years ago
- Boltzmann entropy of a landscape gradient☆19Dec 15, 2022Updated 3 years ago
- Parameter estimation for complex physical problems often suffers from finding ‘solutions’ that are not physically realistic. The PEUQSE s…☆14May 28, 2025Updated 9 months ago