theochem / Selector
Python library of algorithms for selecting diverse subsets of data for machine-learning. Webserver is hosted at https://huggingface.co/spaces/QCDevs/Selector.
☆22Updated 2 months ago
Alternatives and similar repositories for Selector:
Users that are interested in Selector are comparing it to the libraries listed below
- A collection of interpretive chemical tools for analyzing outputs of the quantum chemistry calculations.☆49Updated 10 months ago
- Python library for optimizing molecular structures and determining chemical reaction pathways.☆17Updated 11 months ago
- Atoms-in-molecules density partitioning schemes based on stockholder recipe☆22Updated this week
- GNN models and Datasets for Halogen BDEs☆8Updated last year
- Python library for numerical integration, interpolation, and differentiation on (molecular) grids.☆66Updated last week
- fast functionalisation of molecules☆36Updated 3 years ago
- AutoTST: A framework to perform automated transition state theory calculations☆38Updated 7 months ago
- ☆14Updated 11 months ago
- Python library for reading, writing, and converting computational chemistry file formats and generating input files.☆136Updated 3 weeks ago
- Python code for Hückel and Pariser-Parr-Pople molecular orbital theory☆15Updated last year
- Flexible storage of chemical topology for molecular simulation☆58Updated last week
- Mindless molecule generator in a Python package.☆23Updated this week
- Plug-in for ChimeraX providing features for building and manipulating organic and organometallic molecules as well as displaying output f…☆27Updated 3 weeks ago
- Quick Reaction Coordinate using Python☆38Updated 9 months ago
- Introduction to Quantum Mechanics for Chemists☆38Updated this week
- Python program for modelling and simulating polymers.☆34Updated last week
- Python program for aggregation and reaction☆21Updated 6 months ago
- Two algorithms to fragment molecules into specified molecular subunits (e.g. functional groups)☆34Updated 3 years ago
- PyTorch Autodiff DFT-D4 Implementation.☆19Updated last week
- Computational Chemistry Input Generator☆43Updated 4 months ago
- ☆46Updated 7 months ago
- Training and evaluating machine learning models for atomistic systems.☆28Updated this week
- Python-based library for working with computational chemistry files☆17Updated 2 weeks ago
- The architector python package - for 3D metal complex design. C22085☆43Updated this week
- Fragment molecules for quantum mechanics torsion scans☆43Updated last month
- an interface to semi-empirical quantum chemistry methods implemented with pytorch☆49Updated this week
- CombiFF: automatized force-field optimization by the CSMS group at ETH Zürich☆16Updated 2 years ago
- Implementation of various machine learning representations for molecules☆24Updated 3 years ago
- This repository includes pKa data digitized and curated from reference books published by IUPAC.☆52Updated 2 weeks ago
- A brain for self-driving laboratories☆36Updated 3 months ago