1,200 projects with the selected classifier
Flexible parameter scheduler that can be implemented with proprietary and open source optimizers and algorithms.
A package for calculating electrolyte properties.
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Statistics of list of (x, y) pairs from calculator-style summation registers.
TauFactor is an application for calculating tortuosity factors from tomographic data
Benchmarking and optimization tools for tomography.
Python Input and Output Library for Quantum Chemistry.
Orbital viewer for OpenMolcas
Automates DayCent and FDCIC calculator to find feedstock emissions
Automated reaction kinetics for gas-phase species
Description.
The Glotaran fitting engine.
uparma
Library for SMILES parsing and molecular graph depiction.
A proteomics search engine for LC-MS1 spectra.
Highly configurable 2D (SVG) & 3D (threejs) visualisations for ASE/Pymatgen structures, within the Jupyter Notebook
X-Ray photonelectron spectroscopy (XPS) analysis tools
SrFit - Structure refinement from diffraction data
Python package to insert a ligand in a 3D grid, created based on its respective receptor, considering each atom type as an integer
Helper programs for plotting CMS data such as bandstructures and DOS.
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