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:
- kinetic isotope effect prediction with Gaussian☆16Updated 2 years ago
- Python code for Hückel and Pariser-Parr-Pople molecular orbital theory☆15Updated last year
- Physical validation of molecular simulations☆56Updated last month
- Quickly generate, start and analyze benchmarks for molecular dynamics simulations.☆80Updated 11 months ago
- How to analyze molecular dynamics data with PyEMMA☆76Updated 6 years ago
- Computational Chemistry Input Generator☆48Updated 8 months ago
- Automated workflow for generating quantum chemistry calculation of explicitly solvated molecules☆53Updated 2 months ago
- A set of tutorials to introduce new users to the MoSDeF (Molecular Simulation Design Framework) toolkit☆26Updated last year
- Implementation of various machine learning representations for molecules☆24Updated 3 years ago
- A plugin that allows the use of Tensorflow in Hoomd-Blue for GPU-accelerated ML+MD☆32Updated last year
- Non-covalent index plots in molecular systems.☆20Updated 7 years ago
- Hands-on workshop showing good software development practices to create a Python package.☆42Updated 2 weeks ago
- ☆11Updated last year
- Differentiably evaluate energies using SMIRNOFF force fields☆17Updated 7 months ago
- ☆60Updated 3 weeks ago
- An open-source, online textbook introducing Python programming to chemistry students☆26Updated 4 years ago
- Generate coarse-grained molecular dynamics models from atomistic trajectories.☆64Updated 2 years ago
- A physical property evaluation toolkit from the Open Forcefield Consortium.☆55Updated last week
- This repository includes pKa data digitized and curated from reference books published by IUPAC.☆65Updated 2 months ago
- A tiny package to compute the dynamics of stochastic and molecular simulations☆27Updated 2 years ago
- This library tackles the construction and efficient execution of computational chemistry workflows☆49Updated last year
- fast functionalisation of molecules☆37Updated 3 years ago
- ☆20Updated 2 weeks ago
- Data and scripts for comprehensive benchmark of conformer relative energies☆25Updated 5 years ago
- Suite of programs to perform non-linear dimensionality reduction -- sketch-map in particular☆46Updated 10 months ago
- Python-based library for working with computational chemistry files☆19Updated 4 months ago
- molecular point group symmetry lib☆11Updated 7 months ago
- The MDAnalysis Toolkits Registry☆18Updated last week
- Quantum Chemistry Web Platform☆70Updated 5 months ago
- A Python toolkit for the analyis of lipid membrane simulations☆31Updated 2 weeks ago