theochem / Selector
Python library of algorithms for selecting diverse subsets of data for machine-learning.
☆22Updated last month
Related projects ⓘ
Alternatives and complementary repositories for Selector
- A collection of interpretive chemical tools for analyzing outputs of the quantum chemistry calculations.☆50Updated 6 months ago
- Python library for optimizing molecular structures and determining chemical reaction pathways.☆12Updated 6 months ago
- Python library for numerical integration, interpolation, and differentiation on (molecular) grids.☆46Updated 3 weeks ago
- Introduction to Quantum Mechanics for Chemists☆30Updated 7 months ago
- Atoms-in-molecules density partitioning schemes based on stockholder recipe☆20Updated last week
- GNN models and Datasets for Halogen BDEs☆8Updated last year
- fast functionalisation of molecules☆36Updated 3 years ago
- Quick Reaction Coordinate using Python☆36Updated 5 months ago
- Plug-in for ChimeraX providing features for building and manipulating organic and organometallic molecules as well as displaying output f…☆22Updated this week
- Python library for reading, writing, and converting computational chemistry file formats and generating input files.☆133Updated 2 months ago
- Python code for Hückel and Pariser-Parr-Pople molecular orbital theory☆14Updated last year
- autoDIAS: a python tool for an automated Distortion/Interaction Activation Strain Analysis☆16Updated 3 years ago
- ☆57Updated last week
- A Computational Chemistry DataBase☆35Updated 3 years ago
- an interface to semi-empirical quantum chemistry methods implemented with pytorch☆43Updated this week
- An ecosystem for digital reticular chemistry☆44Updated 2 months ago
- open data sets for machine learning pertaining to porous materials☆24Updated 11 months ago
- AutoTST: A framework to perform automated transition state theory calculations☆33Updated 3 months ago
- Python tools for automating routine tasks encountered when running quantum chemistry computations.☆45Updated this week
- ☆44Updated 3 months ago
- ☆16Updated last month
- ☆24Updated last week
- stda program for computing excited states and response functions via simplified TD-DFT methods (sTDA, sTD-DFT, and SF-sTD-DFT)☆31Updated last year
- ☆19Updated 2 years ago
- Implementation of various machine learning representations for molecules☆24Updated 2 years ago
- A flexible ab-initio quantum chemistry library for (parameterized) configuration interaction calculations.☆17Updated 3 weeks ago
- Flexible storage of chemical topology for molecular simulation☆52Updated last week
- Automated workflow for generating quantum chemistry calculation of explicitly solvated molecules☆48Updated this week
- Stand-alone thermochemistry in python for ORCA and Gaussian.☆25Updated last month
- Python package to interact with high-dimensional representations of the chemical elements☆37Updated 2 weeks ago