Ecosyste.ms: Packages

An open API service providing package, version and dependency metadata of many open source software ecosystems and registries.

pypi.org "quantum-chemistry" keyword

mbgdml 0.1.1
Create, use, and analyze machine learning potentials within the many-body expansion framework
5 versions - Latest release: 10 months ago - 25 downloads last month - 10 stars on GitHub - 1 maintainer
deepchem-nightly 2.3.0
Deep learning models for drug discovery, quantum chemistry, and the life sciences.
33 versions - Latest release: almost 4 years ago - 1 dependent repositories - 114 downloads last month - 5,171 stars on GitHub - 1 maintainer
Top 9.1% on pypi.org
openfermionpsi4 0.5
A plugin allowing OpenFermion to interface with Psi4.
10 versions - Latest release: over 3 years ago - 9 dependent repositories - 251 downloads last month - 78 stars on GitHub - 6 maintainers
pymolresponse 0.2.0
Molecular frequency-dependent response properties for arbitrary operators
1 version - Latest release: 3 months ago - 17 downloads last month - 8 stars on GitHub - 1 maintainer
Top 9.2% on pypi.org
openfermioncirq 0.4.0
Quantum circuits for simulations of quantum chemistry and materials.
11 versions - Latest release: about 4 years ago - 5 dependent repositories - 206 downloads last month - 272 stars on GitHub - 5 maintainers
Top 2.2% on pypi.org
cclib 1.8.1
parsers and algorithms for computational chemistry
37 versions - Latest release: 2 months ago - 20 dependent packages - 41 dependent repositories - 24.9 thousand downloads last month - 314 stars on GitHub - 5 maintainers
Top 1.7% on pypi.org
deepchem 2.8.0
Deep learning models for drug discovery, quantum chemistry, and the life sciences.
861 versions - Latest release: about 2 months ago - 8 dependent packages - 55 dependent repositories - 27 thousand downloads last month - 5,164 stars on GitHub - 4 maintainers
Top 1.7% on pypi.org
openfermion 1.6.1
The electronic structure package for quantum computers.
32 versions - Latest release: 3 months ago - 23 dependent packages - 69 dependent repositories - 37.2 thousand downloads last month - 71 stars on GitHub - 8 maintainers
pyqint 0.17.1
Python package for evaluating integrals of Gaussian type orbitals in electronic structure calcula...
30 versions - Latest release: 2 days ago - 1 dependent package - 1 dependent repositories - 2.03 thousand downloads last month - 21 stars on GitHub - 1 maintainer
qcportal 0.54.1
A distributed compute and database platform for quantum chemistry.
33 versions - Latest release: about 1 month ago - 2 dependent packages - 1 dependent repositories - 318 downloads last month - 144 stars on GitHub - 3 maintainers
qcfractal 0.54.1
A distributed compute and database platform for quantum chemistry.
37 versions - Latest release: about 1 month ago - 1 dependent package - 1 dependent repositories - 259 downloads last month - 144 stars on GitHub - 3 maintainers
qcarchivetesting 0.54.1
A distributed compute and database platform for quantum chemistry.
6 versions - Latest release: about 1 month ago - 46 downloads last month - 144 stars on GitHub - 1 maintainer
qcfractalcompute 0.54.1
A distributed compute and database platform for quantum chemistry.
6 versions - Latest release: about 1 month ago - 1 dependent package - 53 downloads last month - 144 stars on GitHub - 1 maintainer
Top 4.5% on pypi.org
schnetpack 2.0.4
SchNetPack - Deep Neural Networks for Atomistic Systems
10 versions - Latest release: 8 months ago - 1 dependent package - 12 dependent repositories - 1.15 thousand downloads last month - 732 stars on GitHub - 2 maintainers
qibochem 0.0.3
Quantum chemistry module for quantum computing with Qibo
3 versions - Latest release: 5 days ago - 144 downloads last month - 7 stars on GitHub - 1 maintainer
pysisyphus 0.7.6
Python suite for exploring potential energy surfaces.
42 versions - Latest release: about 2 years ago - 1 dependent repositories - 419 downloads last month - 88 stars on GitHub - 1 maintainer
fqe 0.3.0
OpenFermion Fermionic Quantum Emulator
3 versions - Latest release: almost 2 years ago - 1 dependent repositories - 567 downloads last month - 56 stars on GitHub - 4 maintainers
wailord 0.0.2
Wailord is a python library to interact with ORCA
2 versions - Latest release: over 3 years ago - 1 dependent repositories - 27 downloads last month - 6 stars on GitHub - 1 maintainer
libarvo 0.1.2
Python library for arvo
2 versions - Latest release: over 1 year ago - 94 downloads last month - 5 stars on GitHub - 1 maintainer
Top 4.3% on pypi.org
geometric 1.0.2
Geometry optimization for quantum chemistry
18 versions - Latest release: 4 months ago - 5 dependent packages - 6 dependent repositories - 86.7 thousand downloads last month - 140 stars on GitHub - 3 maintainers
phaseshifts 0.1.8
Python-based version of the Barbieri/Van Hove phase shift calculation package for LEED/XPD modelling
7 versions - Latest release: 4 months ago - 4 dependent repositories - 256 downloads last month - 3 stars on GitHub - 1 maintainer
mol-kit 0.0.4
This is a molecule structure file conversion library
4 versions - Latest release: over 1 year ago - 191 downloads last month - 527 stars on GitHub - 1 maintainer
scine-xtb-wrapper 3.0.0
A wrapper for xtb
5 versions - Latest release: 6 months ago - 1 dependent repositories - 74 downloads last month - 527 stars on GitHub - 1 maintainer
trexio 2.4.2
Python API of the TREXIO library
9 versions - Latest release: 7 months ago - 2 dependent packages - 1 dependent repositories - 769 downloads last month - 42 stars on GitHub - 2 maintainers
casino 0.1.0
Quantum Monte Carlo Python package
1 version - Latest release: 7 months ago - 18 downloads last month - 2 stars on GitHub - 1 maintainer
turbomoleio 1.5.0
Turbomoleio is a python package containing a set of tools for the generation of inputs and parsin...
8 versions - Latest release: about 2 months ago - 1 dependent package - 1 dependent repositories - 109 downloads last month - 17 stars on GitHub - 1 maintainer
tblite 0.3.0
Light-weight tight-binding framework
2 versions - Latest release: over 1 year ago - 1 dependent package - 1 dependent repositories - 1.14 thousand downloads last month - 57 stars on GitHub - 2 maintainers
tad-multicharge 0.1.0
Torch Autodiff implementation of charge models
6 versions - Latest release: about 2 months ago - 1 dependent package - 3.53 thousand downloads last month - 0 stars on GitHub - 1 maintainer
tad-mctc 0.1.5
Torch Autodiff Utility
13 versions - Latest release: 16 days ago - 4 dependent packages - 5.64 thousand downloads last month - 0 stars on GitHub - 1 maintainer
qc-iodata 1.0.0a2
Python Input and Output Library for Quantum Chemistry.
2 versions - Latest release: almost 3 years ago - 2 dependent packages - 255 downloads last month - 118 stars on GitHub - 1 maintainer
Top 4.3% on pypi.org
qcengine 0.29.0
A compute wrapper for Quantum Chemistry.
40 versions - Latest release: 7 months ago - 7 dependent packages - 12 dependent repositories - 1.88 thousand downloads last month - 155 stars on GitHub - 5 maintainers
Top 3.0% on pypi.org
qcelemental 0.27.1
Core data structures for Quantum Chemistry.
45 versions - Latest release: 7 months ago - 20 dependent packages - 37 dependent repositories - 6.42 thousand downloads last month - 131 stars on GitHub - 4 maintainers
Top 1.5% on pypi.org
pennylane 0.36.0
PennyLane is a cross-platform Python library for quantum computing, quantum machine learning, and...
50 versions - Latest release: 13 days ago - 49 dependent packages - 95 dependent repositories - 61.2 thousand downloads last month - 2,101 stars on GitHub - 6 maintainers
iodata 0.1.3
Python library for reading, writing, and converting computational chemistry file formats and gene...
4 versions - Latest release: over 6 years ago - 1 dependent repositories - 51 downloads last month - 118 stars on GitHub - 1 maintainer
aqme 1.5.2
Automated Quantum Mechanical Environments
17 versions - Latest release: 7 months ago - 1 dependent package - 1 dependent repositories - 250 downloads last month - 88 stars on GitHub - 1 maintainer
occpy 0.5.7
A library for quantum chemistry
2 versions - Latest release: 3 months ago - 132 downloads last month - 7 stars on GitHub - 1 maintainer
qtsit 0.0.1.dev20240410142519
QTSIT: Quantum Technologies for Industry Transformation Toolkit
8 versions - Latest release: about 1 month ago - 92 downloads last month - 0 stars on GitHub - 1 maintainer
vqepy 1.0.1
An open source Python package for molecular and condensed matter VQE research
3 versions - Latest release: 3 months ago - 27 downloads last month - 1 stars on GitHub - 1 maintainer
vqesimulation 1.0.1 removed
Paquete para construir hamiltonianos y ejecutar el VQE
2 versions - Latest release: 5 months ago - 177 downloads last month - 1 stars on GitHub - 1 maintainer
obsv 1.0.4
ONIOM-based Strain Visualisation
3 versions - Latest release: 7 months ago - 10 downloads last month - 429 stars on GitHub - 1 maintainer
qm-tools-aw 1.4.0
Provides some functions that I have found value in reusing for quantum chemistry related tasks.
10 versions - Latest release: 3 months ago - 1 dependent package - 73 downloads last month - 1 stars on GitHub - 1 maintainer
hotpot-zzy 0.2.6
A python package designed to communicate among various chemical and materials calculational tools
17 versions - Latest release: 11 months ago - 82 downloads last month - 11 stars on GitHub - 1 maintainer
horton-grid 0.0.3
Molecular grids used in computational chemistry
3 versions - Latest release: 12 months ago - 1 dependent package - 33 downloads last month - 39 stars on GitHub - 1 maintainer
maoc-support-functions 0.0.8
Functions for generating the MAOC representation.
8 versions - Latest release: about 1 year ago - 29 downloads last month - 3 stars on GitHub - 1 maintainer
pyautomr 0.3.0rc12
Automatic MR based on PySCF
5 versions - Latest release: over 1 year ago - 40 downloads last month - 9 stars on GitHub - 1 maintainer
tad-dftd4 0.1.1
Torch autodiff DFT-D4 implementation
5 versions - Latest release: 23 days ago - 370 downloads last month - 7 stars on GitHub - 1 maintainer
sac2021 0.0.3
5th solution for Samsung AI Challenge for Scientific Discovery (2021)
2 versions - Latest release: about 1 year ago - 14 downloads last month - 0 stars on GitHub - 1 maintainer
hrcl-jobs 1.7.0
Runs python functions on worker threads with main thread communicating with sql db
12 versions - Latest release: 25 days ago - 49 downloads last month - 1 stars on GitHub - 1 maintainer
chemcloud 0.8.3
Fast, secure, scalable quantum chemistry. A Python client for the the ChemCloud server.
8 versions - Latest release: 7 months ago - 1 dependent package - 81 downloads last month - 10 stars on GitHub - 2 maintainers
scine-serenity-wrapper 3.0.0
A wrapper for Serenity
4 versions - Latest release: 6 months ago - 61 downloads last month - 28 stars on GitHub - 1 maintainer
Top 10.0% on pypi.org
dftd4 3.6.0
Python API of the DFT-D4 project
3 versions - Latest release: 3 months ago - 3 dependent packages - 1 dependent repositories - 496 downloads last month - 140 stars on GitHub - 2 maintainers
xtp-job-control 0.1.1
Workflow engine to use the VOTCA-XTP library
2 versions - Latest release: about 5 years ago - 1 dependent repositories - 23 downloads last month - 0 stars on GitHub - 1 maintainer
wave-packet-dynamics 0.2.0
Simulates the time evolution of a 1-dimensional wave packet in an arbitrary time-independent pote...
2 versions - Latest release: almost 2 years ago - 1 dependent repositories - 23 downloads last month - 0 stars on GitHub - 1 maintainer
Top 4.1% on pypi.org
torchani 2.2.4
PyTorch implementation of ANI
21 versions - Latest release: 6 months ago - 3 dependent packages - 6 dependent repositories - 3.8 thousand downloads last month - 431 stars on GitHub - 4 maintainers
theodore 2.5.0
Theoretical Density, Orbital Relaxation and Exciton analysis
5 versions - Latest release: almost 3 years ago - 1 dependent repositories - 36 downloads last month - 28 stars on GitHub - 2 maintainers
tccloud 0.4.1 removed
TeraChem Cloud python client. Scalable compute, easy to learn, fast to code.
11 versions - Latest release: about 2 years ago - 8 stars on GitHub - 1 maintainer
sgdml 1.0.2
Reference implementation of the GDML and sGDML force field models.
21 versions - Latest release: 9 months ago - 2 dependent repositories - 228 downloads last month - 132 stars on GitHub - 1 maintainer
sfopenboson 0.3.0
Open source library for continuous-variable quantum computation
4 versions - Latest release: almost 5 years ago - 1 dependent repositories - 43 downloads last month - 29 stars on GitHub - 2 maintainers
scripyt-mwfn 1.0.1
A package for Cheminformatics.
2 versions - Latest release: over 3 years ago - 1 dependent repositories - 32 downloads last month - 1 stars on GitHub - 1 maintainer
qubekit 2.6.3
Quantum mechanical bespoke force field parameter generation
12 versions - Latest release: over 4 years ago - 1 dependent repositories - 61 downloads last month - 91 stars on GitHub - 1 maintainer
quacc 0.8.0
A platform to enable high-throughput, database-driven quantum chemistry and computational materia...
55 versions - Latest release: 7 days ago - 1 dependent repositories - 802 downloads last month - 136 stars on GitHub - 1 maintainer
qcgrid 0.0.1 removed
Python Library for Numerical Molecular Integration.
1 version - Latest release: about 4 years ago - 1 dependent repositories - 2 downloads last month - 22 stars on GitHub - 1 maintainer
pyspectools 4.6.1
A set of Python tools/routines for spectroscopy
2 versions - Latest release: over 2 years ago - 1 dependent repositories - 16 downloads last month - 31 stars on GitHub - 1 maintainer
pyqchem 0.9.5
Python wrapper for Q-Chem
28 versions - Latest release: 3 months ago - 1 dependent repositories - 164 downloads last month - 20 stars on GitHub - 1 maintainer
psikit 0.2.0
A thin wrapper library for Psi4 and RDKit
5 versions - Latest release: over 3 years ago - 1 dependent repositories - 123 downloads last month - 88 stars on GitHub - 2 maintainers
openfermionprojectq 0.2
A plugin allowing OpenFermion to interaface with ProjectQ.
9 versions - Latest release: about 6 years ago - 1 dependent repositories - 39 downloads last month - 57 stars on GitHub - 2 maintainers
Top 2.5% on pypi.org
openfermionpyscf 0.5
A plugin allowing OpenFermion to interface with PySCF.
10 versions - Latest release: over 3 years ago - 7 dependent packages - 26 dependent repositories - 13.8 thousand downloads last month - 103 stars on GitHub - 7 maintainers
nlesc-flamingo 0.3.0
Compute and filter molecular properties
1 version - Latest release: over 2 years ago - 1 dependent repositories - 14 downloads last month - 1 stars on GitHub - 2 maintainers
nano-qmflows 0.14.2
Derivative coupling calculation
11 versions - Latest release: 7 months ago - 1 dependent repositories - 164 downloads last month - 9 stars on GitHub - 2 maintainers
moldesign 0.7.3
The Molecular Design Toolkit: Dead-simple chemical simulation, visualization, and cloud computing...
11 versions - Latest release: over 7 years ago - 1 dependent repositories - 74 downloads last month - 163 stars on GitHub - 2 maintainers
moha 1.0.0
A QM package
2 versions - Latest release: over 2 years ago - 1 dependent repositories - 16 downloads last month - 13 stars on GitHub - 1 maintainer
loprop 0.3.5
LoProp: localized molecular properties
16 versions - Latest release: over 2 years ago - 2 dependent repositories - 418 downloads last month - 6 stars on GitHub - 2 maintainers
look4bas 0.3.1
Search for Gaussian basis sets
11 versions - Latest release: about 5 years ago - 1 dependent repositories - 110 downloads last month - 5 stars on GitHub - 1 maintainer
libconeangle 0.1.2
Python library for libconeangle
3 versions - Latest release: over 1 year ago - 1 dependent package - 1 dependent repositories - 197 downloads last month - 10 stars on GitHub - 1 maintainer
Top 7.2% on pypi.org
kallisto 1.0.10
The Kallisto software enables the efficient calculation of atomic features that can be used withi...
9 versions - Latest release: 8 months ago - 2 dependent packages - 5 dependent repositories - 342 downloads last month - 53 stars on GitHub - 1 maintainer
jupyterlab-cube 0.1.9
A JupyterLab extension for rendering cube files.
10 versions - Latest release: over 2 years ago - 1 dependent repositories - 105 downloads last month - 0 stars on GitHub - 1 maintainer
garleek 0.3.2
Garleek: An extra flavor to ONIOM
1 version - Latest release: over 5 years ago - 1 dependent repositories - 8 downloads last month - 10 stars on GitHub - 1 maintainer
ezscup 2.0
SCALE-UP Python Wrapper
2 versions - Latest release: over 3 years ago - 1 dependent repositories - 10 downloads last month - 0 stars on GitHub - 1 maintainer
dqclibs 0.1.1
Libraries for DQC
2 versions - Latest release: 11 months ago - 2 dependent repositories - 511 downloads last month - 0 stars on GitHub - 2 maintainers
dqc 0.1.0
Differentiable Quantum Chemistry
1 version - Latest release: almost 3 years ago - 1 dependent package - 43 downloads last month - 98 stars on GitHub - 2 maintainers
dfttools 0.1.0
Tools for parsing textual data from modern DFT (quantum chemistry) packages
1 version - Latest release: about 2 years ago - 1 dependent repositories - 2 downloads last month - 4 stars on GitHub - 1 maintainer
chemtools 0.9.2
Python tools for quantum chemical calculations
3 versions - Latest release: over 3 years ago - 1 dependent repositories - 54 downloads last month - 17 stars on GitHub - 1 maintainer
tad-libcint 0.0.1
"Torch Autodiff Libcint Interface"
2 versions - Latest release: about 1 month ago - 465 downloads last month - 0 stars on GitHub - 1 maintainer
aiida-crystal-dft 0.4
Yet another AiiDA plugin for CRYSTAL code, mainly intended for use with the cloud infrastructures...
1 version - Latest release: about 4 years ago - 21 downloads last month - 3 stars on GitHub - 3 maintainers
Top 10.0% on pypi.org
xtb 22.1
Python API for the extended tight-binding program
1 version - Latest release: over 1 year ago - 1 dependent repositories - 2.35 thousand downloads last month - 91 stars on GitHub - 2 maintainers
adcc 0.15.17
adcc: Seamlessly connect your host program to ADC
26 versions - Latest release: 12 months ago - 1 dependent repositories - 118 downloads last month - 30 stars on GitHub - 1 maintainer
tcpb 0.13.2
Protobuf client for TeraChem server mode
16 versions - Latest release: 9 months ago - 1 dependent package - 2 dependent repositories - 99 downloads last month - 0 stars on GitHub - 1 maintainer
posym 1.1.1
posym module
21 versions - Latest release: about 2 months ago - 1 dependent repositories - 2.91 thousand downloads last month - 12 stars on GitHub - 1 maintainer
block2-mpi 0.5.2
An efficient MPO implementation of DMRG for quantum chemistry.
17 versions - Latest release: 7 months ago - 1 dependent repositories - 476 downloads last month - 56 stars on GitHub - 1 maintainer
block2 0.5.2
An efficient MPO implementation of DMRG for quantum chemistry.
23 versions - Latest release: 7 months ago - 2 thousand downloads last month - 56 stars on GitHub - 1 maintainer
tad-dftd3 0.2.2
Torch autodiff DFT-D3 implementation
10 versions - Latest release: 16 days ago - 1 dependent repositories - 347 downloads last month - 6 stars on GitHub - 2 maintainers
aarontools 1.0b19
Tools for measuring and manipulating molecular structures
19 versions - Latest release: 12 months ago - 1 dependent repositories - 301 downloads last month - 34 stars on GitHub - 1 maintainer
bond-order-processing 1.1.2
Process Mayer bond orders from ab inito calculations.
5 versions - Latest release: about 1 year ago - 31 downloads last month - 0 stars on GitHub - 1 maintainer
dftd3 0.7.0
Python API of the DFT-D3 project
2 versions - Latest release: over 1 year ago - 3 dependent packages - 1 dependent repositories - 171 thousand downloads last month - 43 stars on GitHub - 2 maintainers
geometrical-parameter 1.0.1
['', 'Geometrical_Parameters', 'Geometrical parameters from xyz files. ', '', 'To know how to use...
3 versions - Latest release: over 1 year ago - 20 downloads last month - 1 stars on GitHub - 1 maintainer
aseqe 0.3.4
Python API for the Quantum Espresso software
2 versions - Latest release: about 3 years ago - 1 dependent repositories - 37 downloads last month - 20 stars on GitHub - 1 maintainer
deepqmc 1.1.2
Deep-learning quantum Monte Carlo for electrons in real space
10 versions - Latest release: 6 months ago - 1 dependent repositories - 172 downloads last month - 321 stars on GitHub - 2 maintainers
cppe 0.3.1
C++ and Python library for Polarizable Embedding
2 versions - Latest release: over 3 years ago - 1 dependent package - 1 dependent repositories - 298 downloads last month - 20 stars on GitHub - 1 maintainer
fsv 1.0.11
Fragmentation-based Strain Visualisation
11 versions - Latest release: 6 months ago - 31 downloads last month - 431 stars on GitHub - 1 maintainer
Related Keywords
computational-chemistry 29 python 24 chemistry 18 quantum-computing 11 molecular-simulation 10 deep-learning 9 quantum-mechanics 8 automatic-differentiation 6 electronic-structure 6 molecular-dynamics 6 neural-network 5 pyscf 5 pytorch 5 quantum chemistry 5 quantum 5 library 5 tight-binding 5 cheminformatics 5 quantum-algorithms 5 hacktoberfest 5 force-field 5 machine-learning 5 dft 4 physics 4 database-platform 4 distributed-computing 4 dispersion-correction 4 quantum-chemistry-packages 4 optimization 4 computational 3 atomistic-simulations 3 materials-science 3 spectroscopy 3 computational-physics 3 molecular-mechanics 3 molecular-orbital 3 hartree-fock 3 quantum-programming-language 3 density-functional-theory 3 input-output 2 deepchem 2 json-schema 2 molecular-dynamics-simulation 2 strawberryfields 2 quantum-machine-learning 2 dmrg 2 matrix-product-states 2 mrci 2 utility 2 standards 2 molecular-electronic-structure 2 theoretical-chemistry 2 quantum-chemistry-programs 2 nanomaterials 2 simulation 2 basis-set 2 project 2 workflow 2 materials 2 qcschema 2 ase 2 cloud-computing 2 gaussian 2 quadrature 2 interpolation 2 integration 2 cubature 2 variational-quantum-eigensolver 2 quantum-simulation 2 condensed-matter-physics 2 excited 2 states 2 electronic 2 structure 2 automated 2 ab-initio 2 density-matrix-renomalization-group 2 biology 2 life-science 2 drug-discovery 2 openfermion 2 orca-quantum-chemistry 2 molecular-features 2 molecular-modeling 2 wave-function 2 python3 2 quantum-monte-carlo 2 computational chemistry 2 computational-biology 2 data-parsing 2 file-conversion 2 file-converter 2 file-format-converter 2 autograd 2 fortran-package-manager 2 file-formats 2 file-format-library 2 gaussian-cube-files 1 jupyterlab 1 jupyterlab-extension 1