Edinburgh-Chemistry-Teaching / Data-driven-chemistryLinks
☆28Updated last year
Alternatives and similar repositories for Data-driven-chemistry
Users that are interested in Data-driven-chemistry are comparing it to the libraries listed below
Sorting:
- A set of tutorials to introduce new users to the MoSDeF (Molecular Simulation Design Framework) toolkit☆26Updated last year
- References, presentations and other resources☆15Updated last year
- Massively parallel hybrid particle-field molecular dynamics in Python.☆27Updated 9 months ago
- Physical validation of molecular simulations☆56Updated last month
- CHAP is a tool for the functional annotation of ion channel structures:☆21Updated last year
- Python code for Hückel and Pariser-Parr-Pople molecular orbital theory☆15Updated last year
- Quickly generate, start and analyze benchmarks for molecular dynamics simulations.☆80Updated 9 months ago
- A Python toolkit for the analyis of lipid membrane simulations☆30Updated 2 months ago
- Computational Chemistry Input Generator☆46Updated 6 months ago
- Python program for aggregation and reaction☆21Updated 8 months ago
- Materials for the 2021 PRACE Workshop @ SurfSARA☆30Updated 3 years ago
- A command line application to launch molecular dynamics simulations with OpenMM☆40Updated 3 years ago
- Calculate position-dependent diffusivity functions from trajectory data (usually from molecular dynamics). The approach is described in h…☆11Updated 2 months ago
- Implementation of various machine learning representations for molecules☆24Updated 3 years ago
- Data and scripts for comprehensive benchmark of conformer relative energies☆25Updated 4 years ago
- molecular point group symmetry lib☆11Updated 5 months ago
- A mini-course offered to Undergrad chemistry students☆21Updated 3 years ago
- An open-source, online textbook introducing Python programming to chemistry students☆26Updated 4 years ago
- VMD Audio/Text control with natural language☆19Updated 4 years ago
- Flexible Library of Organic Workflows and Extensible Recipes for Molecular Dynamics.☆18Updated this week
- fast functionalisation of molecules☆36Updated 3 years ago
- Analyse Rotational Diffusion Tensor from MD Simulations☆18Updated 7 months ago
- kinetic isotope effect prediction with Gaussian☆15Updated 2 years ago
- Solvent accessible surface area calculation☆17Updated 2 months ago
- Materials, issues and things for the 2018 Workshop and Hackathon☆14Updated 5 years ago
- Automated workflow for generating quantum chemistry calculation of explicitly solvated molecules☆52Updated 3 weeks ago
- ☆11Updated last year
- Program for revealing non-covalent interactions☆34Updated 2 years ago
- Lab policies, training, style guides, etc.☆35Updated last year
- Atoms-in-molecules density partitioning schemes based on stockholder recipe☆22Updated last week