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chemistry
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quantum-mechanics
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17 search results found
Quacc
⭐
155
quacc is a flexible platform for computational materials science and quantum chemistry that is built for the big data era.
Electronvisualized
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53
Public Archive: Beautiful and Elegant Quantum Mechanics Visualization.
Qmflows
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44
This library tackles the construction and efficient execution of computational chemistry workflows
Symmer
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35
An efficient Python-based framework for implementing qubit subspace methods, reducing the resource requirements for near-term quantum simulations.
Aimnet
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31
Atoms In Molecules Neural Network Potential
Chemlib
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30
🧪 A comprehensive chemistry library for Python.
Quantarhei
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20
Open Quantum System Theory for Molecular Systems
Ase Espresso
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17
ase interface for Quantum Espresso
Qrefine
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15
Quantum Refinement Module
Cat
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14
A collection of tools designed for the automatic construction, and subsequent analysis, of chemical compounds.
Opencap
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12
An open source program for the description of metastable electronic states in molecules.
Antique.jl
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8
Self-contained, Well-Tested, Well-Documented Analytical Solutions of Quantum Mechanical Equations
Caracal
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8
RPMD and rate constant calculations on black-box potential energy surfaces
Hartree Fock
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7
Solution of Hartree-Fock equations within Pople's STO-3G basis set
Phd3
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6
QM/DMD engine. Protein Hybrid Discrete Dynamics/DFT
Jquante
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5
JQuante is a basic Java QM toolkit, written in Java, that is inspired by PyQuante.
Auto Fox
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5
A library for analyzing potential energy surfaces (PESs) and using the resulting PES descriptors for constructing forcefield parameters.
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1-17 of 17 search results
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