C++ based DFT program for educational purposes
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Dec 14, 2024 - C++
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electron-density
Here are 19 public repositories matching this topic...
Macromolecular viewer for crystallographers (WebGL)
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May 16, 2024 - JavaScript
Electron Density Plotter
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Sep 4, 2024 - C++
Calculate electron density from a solution scattering profile
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Oct 24, 2024 - Python
Spherical harmonic shape descriptors, promolecule densities, isosurfaces and Hirshfeld surfaces in python
descriptor crystallography machine-learning-library isosurface electron-density descriptor-learning hirshfeld-surface promolecule
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Nov 22, 2024 - Python
A python module implementing accurate Hartree-Fock Slater orbitals for atoms under spherical symmetry.
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Sep 18, 2024 - Python
Generate isosurface from density data
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Sep 4, 2024 - C++
Official implementation of the NeurIPS 23 spotlight paper of ♾️InfGCN♾️.
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Dec 5, 2023 - Jupyter Notebook
A comprehensive software for computing photon and charged particle interaction parameters
python atom nist gui python3 gamma electron-density eff protons estar mass-attenuation-coefficients pagex alpha-particles photon-mass-attenuation
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Dec 9, 2022 - Python
Code to support the paper: A. Fabrizio, A. Grisafi, B. Meyer, M. Ceriotti, and C. Corminboeuf, “Electron density learning of non-covalent systems”, Chem. Sci. 10, 9492 (2019)
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May 3, 2021 - Python
High performance CUDA/Python library for computing quantum chemistry density-based descriptors for larger systems using GPUs.
python gpu quantum cuda computational-chemistry quantum-chemistry electron-density conceptual-dft atoms-in-molecules qtaim theoretical-chemistry
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Oct 25, 2024 - Cuda
A parallel and GPU-accelerated Code for Real-Space All-Electron Linear-Scaling Density Functional Theory
spectrum openmp density-functional-theory gpu-acceleration finite-difference sparse-linear-systems electron-density sparse-matrix hamiltonian linear-solvers electronic-structure electronic-structure-calculations sparse-linear-solver pseudopotential cuda-programming projector-augmented-wave mpi-parallelization non-collinear-magnetism local-density-approximation tfqmr
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Dec 13, 2024 - C++
A repository containing tutorials for electronic structure analysis
pymol quantum-chemistry orca electron-density electronic-structure electronic-structure-calculations non-covalent-interactions orca-quantum-chemistry
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May 14, 2020
A proof-of-concept workflow for torch-based electron density learning
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Apr 3, 2023 - Python
Interferometry Toolbox
image-processing electron-density plasma-physics interferometry filament-detection phase-reconstruction abel-inversion
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Nov 22, 2022 - Jupyter Notebook
Tool that converts VASP density file (CHGCAR/LOCPOT) to a binary file
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Dec 31, 2017 - C++
Lightweight (restricted) Hartree-Fock program for calculating wavefunction values
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Jun 3, 2019 - C++
EQUIB - Fortran Program for Equilibrium Atomic Populations and Line Emissivities
fortran atomic-level-populations line-emissivities statistical-equilibrium electron-density equib electron-temperature
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Apr 26, 2021 - Fortran
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