Stars
A widget to visualize and edit atomic structures in Jupyter Notebook
Python module for drawing and rendering beautiful atoms and molecules using Blender.
Converts an xyz file to an RDKit mol object
pyscf-forge is a staging ground for code that may be suitable for pyscf-core
Learning the Kohn-Sham charge density. Code and data for "Towards Combinatorial Generalization for Catalysts: A Kohn-Sham Charge-Density Approach" (NeurIPS 2023)
Meet FIORA! An in silico fragmentation algorithm designed to predict tandem mass spectra (MS/MS) with high accuracy. Using graph neural networks, FIORA models bond cleavages, fragment intensities, …
Wavelet scattering regression of quantum chemical energies for planar molecules
AiiDA plugin for the Python-based Simulations of Chemistry Framework (PySCF)
Code for "Applying Large Graph Neural Networks to Predict Transition Metal Complex Energies Using the tmQM_wB97MV Dataset"
A Docker image for camelot-dev/excalibur
A python wrapper for https://www.chemie.uni-bonn.de/pctc/mulliken-center/software/dft-d3/get-the-current-version-of-dft-d3
Official code for the paper "Compositional Generalization from First Principles" (NeurIPS 2023)
A template for University of Maryland dissertations
Tricubic and quadcubic spline interpolation for 3D and 4D vector and scalar fields
Clarabel.rs: Interior-point solver for convex conic optimisation problems in Rust.
Codes related to answers on StackExchange Network.
Fast approximate discrete Radon transform for NumPy arrays
Code to reproduce the results from the thesis: "Compressed Sensing - Theoretical Foundations & Application in Magnetic Resonance Imaging"
Advanced tool for Wannier interpolation and integration of k-space integrals
Fast sinc interpolation and transform implementation in Python (based on https://github.com/hannahlawrence/sinctransform)
Lightweight non-uniform Fast Fourier Transform in Python