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The Top 13 Python Chemistry Quantum Mechanics Open Source Projects

Open source projects categorized as Python Chemistry Quantum Mechanics
Categories > Science > Chemistry
Categories > Quantum Mechanics
Quacc ⭐ 136
quacc is a flexible platform for computational materials science and quantum chemistry that is built for the big data era.
total releases 27most recent commit 3 days ago
Electronvisualized ⭐ 53
Public Archive: Beautiful and Elegant Quantum Mechanics Visualization.
most recent commit 8 months ago
Qmflows ⭐ 44
This library tackles the construction and efficient execution of computational chemistry workflows
dependent packages 5total releases 9most recent commit 6 months agopypi qmflows} Downloads
Symmer ⭐ 35
An efficient Python-based framework for implementing qubit subspace methods, reducing the resource requirements for near-term quantum simulations.
most recent commit 3 months ago
Aimnet ⭐ 31
Atoms In Molecules Neural Network Potential
most recent commit 4 years ago
Chemlib ⭐ 30
🧪 A comprehensive chemistry library for Python.
total releases 34most recent commit a year ago
Quantarhei ⭐ 20
Open Quantum System Theory for Molecular Systems
total releases 64most recent commit 3 months ago
Ase Espresso ⭐ 17
ase interface for Quantum Espresso
total releases 2most recent commit 3 years ago
Qrefine ⭐ 15
Quantum Refinement Module
most recent commit 3 months ago
Cat ⭐ 14
A collection of tools designed for the automatic construction, and subsequent analysis, of chemical compounds.
dependent packages 4total releases 11most recent commit 7 months agopypi nlesc-CAT} Downloads
Opencap ⭐ 12
An open source program for the description of metastable electronic states in molecules.
most recent commit a year ago
Phd3 ⭐ 6
QM/DMD engine. Protein Hybrid Discrete Dynamics/DFT
most recent commit a year ago
Auto Fox ⭐ 5
A library for analyzing potential energy surfaces (PESs) and using the resulting PES descriptors for constructing forcefield parameters.
dependent packages 2total releases 4most recent commit 7 months agopypi Auto-FOX} Downloads
The 3 Most Depended On Python Chemistry Quantum Mechanics Open Source Projects
Qmflows ⭐ 44
This library tackles the construction and efficient execution of computational chemistry workflows
dependent packages 5total releases 9latest release October 06, 2023most recent commit 6 months agopypi qmflows} Downloads
Cat ⭐ 14
A collection of tools designed for the automatic construction, and subsequent analysis, of chemical compounds.
dependent packages 4total releases 11latest release June 27, 2022most recent commit 7 months agopypi nlesc-CAT} Downloads
The 7 Latest Releases In Python Chemistry Quantum Mechanics Open Source Projects
Qmflows ⭐ 44
This library tackles the construction and efficient execution of computational chemistry workflows
dependent packages 5total releases 9latest release October 06, 2023most recent commit 6 months agopypi qmflows} Downloads
Chemlib ⭐ 30
🧪 A comprehensive chemistry library for Python.
total releases 34latest release August 25, 2022most recent commit a year ago
Cat ⭐ 14
A collection of tools designed for the automatic construction, and subsequent analysis, of chemical compounds.
dependent packages 4total releases 11latest release June 27, 2022most recent commit 7 months agopypi nlesc-CAT} Downloads
Ase Espresso ⭐ 17
ase interface for Quantum Espresso
total releases 2latest release February 27, 2021most recent commit 3 years ago
Quantarhei ⭐ 20
Open Quantum System Theory for Molecular Systems
total releases 64latest release January 25, 2021most recent commit 3 months ago
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