theochem / SelectorLinks
Python library of algorithms for selecting diverse subsets of data for machine-learning. Webserver is hosted at https://huggingface.co/spaces/QCDevs/Selector.
☆22Updated 4 months ago
Alternatives and similar repositories for Selector
Users that are interested in Selector are comparing it to the libraries listed below
Sorting:
- Python library for optimizing molecular structures and determining chemical reaction pathways.☆17Updated last year
- A collection of interpretive chemical tools for analyzing outputs of the quantum chemistry calculations.☆49Updated last year
- fast functionalisation of molecules☆36Updated 3 years ago
- GNN models and Datasets for Halogen BDEs☆9Updated last year
- The architector python package - for 3D metal complex design. C22085☆54Updated last week
- Stand-alone thermochemistry in python for ORCA and Gaussian.☆31Updated 7 months ago
- an interface to semi-empirical quantum chemistry methods implemented with pytorch☆51Updated this week
- ☆58Updated 2 months ago
- Python code for Hückel and Pariser-Parr-Pople molecular orbital theory☆15Updated last year
- AutoTST: A framework to perform automated transition state theory calculations☆38Updated 9 months ago
- quantum chemistry common driver and databases☆17Updated 2 years ago
- ☆11Updated 8 months ago
- Python library for numerical integration, interpolation, and differentiation on (molecular) grids.☆67Updated last month
- Atoms-in-molecules density partitioning schemes based on stockholder recipe☆22Updated this week
- Plug-in for ChimeraX providing features for building and manipulating organic and organometallic molecules as well as displaying output f…☆28Updated last week
- Flexible storage of chemical topology for molecular simulation☆59Updated last week
- Physical validation of molecular simulations☆56Updated 2 months ago
- Computational chemistry benchmark data sets for non-covalent interactions☆29Updated 4 months ago
- PyTorch Autodiff DFT-D4 Implementation.☆19Updated this week
- autoDIAS: a python tool for an automated Distortion/Interaction Activation Strain Analysis☆16Updated 3 years ago
- Mindless molecule generator in a Python package.☆24Updated last month
- Quick Reaction Coordinate using Python☆38Updated 11 months ago
- Python program for modelling and simulating polymers.☆36Updated 3 weeks ago
- ☆48Updated 9 months ago
- Training and evaluating machine learning models for atomistic systems.☆32Updated this week
- Computational Chemistry Input Generator☆46Updated 6 months ago
- NMR Chemical Shifts from Molecular Dynamics Simulation☆13Updated 3 years ago
- ARC - Automatic Rate Calculator☆45Updated last week
- Machine learning predictions of bond dissociation energy☆61Updated 8 months ago
- Two algorithms to fragment molecules into specified molecular subunits (e.g. functional groups)☆35Updated 3 years ago