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QuAcK: a software for emerging quantum electronic structure methods
QUESTDB: A Database of Highly-Accurate Excitation Energies
GPU-accelerated MOLGW with OpenACC
atomate is a powerful software for computational materials science and contains pre-built workflows.
The official repository for the book "Machine Learning for Drug Discovery" (Manning Publications)
100 simple & elegant HTML templates 💯
orionarcher / pymatgen
Forked from materialsproject/pymatgenPython Materials Genomics (pymatgen) is a robust materials analysis code that defines core object representations for structures and molecules with support for many electronic structure codes. It i…
orionarcher / atomate2
Forked from materialsproject/atomate2atomate2 is a library of computational materials science workflows
1D density functional theory code in Python
The electronic structure package for quantum computers.
A Python module for controlling interactive programs in a pseudo-terminal
Wolfram Language kernel for Jupyter notebooks
Geometry optimization code that includes the TRIC coordinate system
Calculate Root-mean-square deviation (RMSD) of two molecules, using rotation, in xyz or pdb format
Accurate many-body perturbation theory calculations of the electronic structure of molecules and clusters