Ecosyste.ms: Packages
An open API service providing package, version and dependency metadata of many open source software ecosystems and registries.
conda-forge.org "computational-chemistry" keyword
westpa 2022.03
WESTPA is a package for constructing and running stochastic simulations using the "weighted ensem...8 versions - Latest release: over 1 year ago - 4 dependent repositories - 157 stars on GitHub
freud 2.12.0
The freud Python library provides a simple, flexible, powerful set of tools for analyzing traject...25 versions - Latest release: over 1 year ago - 3 dependent packages - 13 dependent repositories - 203 stars on GitHub
seamm 2022.10.23
The core of the SEAMM environment and graphical interface.26 versions - Latest release: over 1 year ago - 9 stars on GitHub
loos 4.0.3
LOOS is a C++ library for developing new tools to analyze molecular dynamics simulations. It is d...3 versions - Latest release: over 1 year ago - 106 stars on GitHub
nequip 0.5.5
NequIP is a code for building E(3)-equivariant interatomic potentials2 versions - Latest release: almost 2 years ago - 325 stars on GitHub
Top 7.4% on conda-forge.org
14 versions - Latest release: over 1 year ago - 15 dependent packages - 32 dependent repositories - 1,082 stars on GitHub
mdanalysis 2.3.0
MDAnalysis is a Python library to analyze trajectories from molecular dynamics (MD) simulations. ...14 versions - Latest release: over 1 year ago - 15 dependent packages - 32 dependent repositories - 1,082 stars on GitHub
mdanalysistests 2.3.0
MDAnalysis is a Python library to analyze molecular dynamics simulations.16 versions - Latest release: over 1 year ago - 1 dependent repositories - 985 stars on GitHub
py3dmol 1.8.1
WebGL accelerated JavaScript molecular graphics library6 versions - Latest release: over 1 year ago - 3 dependent packages - 37 dependent repositories - 623 stars on GitHub
nwchem 7.0.2
NWChem is actively developed by a consortium of developers and maintained by the Environmental Mo...1 version - Latest release: over 1 year ago - 1 dependent package - 375 stars on GitHub
seamm-util 2022.11.3
Utility classes and functions that support other MolSSI tools11 versions - Latest release: over 1 year ago - 4 dependent packages - 1 stars on GitHub
chimes-calculator 1.0.2
The Chebyshev Interaction Model for Efficient Simulation (ChIMES) is a machine-learned interatomi...2 versions - Latest release: almost 2 years ago - 1 dependent package - 12 stars on GitHub
mdacli 0.1.19
mdacli is a simple command line interface (CLI) to the analysis classes of MDAnalysis using argpa...3 versions - Latest release: over 1 year ago - 1 dependent package - 13 stars on GitHub
mrchem 1.1.0
MultiResolution Chemistry4 versions - Latest release: over 1 year ago - 22 stars on GitHub
simple-dftd3 0.6.0 💰
reimplementation of the DFT-D3 program7 versions - Latest release: about 2 years ago - 3 dependent packages - 26 stars on GitHub
qcelemental 0.25.1
Periodic table, physical constants, and molecule parsing for quantum chemistry.39 versions - Latest release: over 1 year ago - 9 dependent packages - 29 dependent repositories - 116 stars on GitHub
qubekit 2.1.1
QUBEKit is a Python based force field parameter derivation toolkit. Our aims are to allow users t...3 versions - Latest release: about 2 years ago - 76 stars on GitHub
cclib 1.7.2
cclib is a Python library that provides parsers for output files of computational chemistry packa...8 versions - Latest release: almost 2 years ago - 6 dependent packages - 9 dependent repositories - 262 stars on GitHub
scine-sparrow 3.1.0
3 versions - Latest release: over 1 year ago - 1 dependent package - 65 stars on GitHubscine-readuct 4.1.0
3 versions - Latest release: over 1 year ago - 1 dependent package - 14 stars on GitHubscine-utilities-python 6.0.0
3 versions - Latest release: over 1 year ago - 7 dependent packages - 3 stars on GitHubadcc 0.15.14
adcc (**ADC-connect**) is a python-based framework for performing the calculation of molecular sp...2 versions - Latest release: almost 2 years ago - 5 dependent repositories - 30 stars on GitHub
scine-utilsos 6.0.0
3 versions - Latest release: over 1 year ago - 7 dependent packages - 3 stars on GitHubscine-readuct-python 4.1.0
1 version - Latest release: over 1 year ago - 1 dependent package - 14 stars on GitHubscine-database-python 1.1.0
2 versions - Latest release: over 1 year ago - 2 dependent packages - 1 stars on GitHubdftd4-python 3.4.0
Python interface for the generally applicable atomic-charge dependent London dispersion correction.5 versions - Latest release: about 2 years ago - 1 dependent repositories - 112 stars on GitHub
dftd4 3.4.0
This program implements the D4 London dispersion correction for molecular and 3D periodic systems.7 versions - Latest release: about 2 years ago - 2 dependent packages - 1 dependent repositories - 112 stars on GitHub
mdbenchmark 3.0.1
MDBenchmark is a tool to squeeze the maximum out of your limited computing resources. It tries to...10 versions - Latest release: almost 2 years ago - 67 stars on GitHub
scine-database 1.1.0
2 versions - Latest release: over 1 year ago - 1 dependent package - 1 stars on GitHubscine-xtb-python 1.0.2
1 version - Latest release: over 1 year ago - 0 stars on GitHubscine-xtb 1.0.2
3 versions - Latest release: over 1 year ago - 1 dependent package - 0 stars on GitHubchemsolve 1.8.3
🧪 A low-level computational chemistry library for solving and practicing chemistry problems.1 version - Latest release: over 1 year ago - 2 stars on GitHub
qcfractal 0.15.7
A distributed compute and database platform for quantum chemistry.28 versions - Latest release: over 2 years ago - 1 dependent package - 4 dependent repositories - 120 stars on GitHub
qcfractal-dashboard 0.13.1
A distributed compute and database platform for quantum chemistry.6 versions - Latest release: about 4 years ago - 120 stars on GitHub
qcportal 0.15.8
A distributed compute and database platform for quantum chemistry.24 versions - Latest release: about 2 years ago - 4 dependent packages - 7 dependent repositories - 127 stars on GitHub
xtb-python 20.2
Python API for the extended tight binding program package2 versions - Latest release: almost 2 years ago - 1 dependent package - 9 dependent repositories - 80 stars on GitHub
censo 1.2.0
CENSO - Commandline ENergetic SOrting of Conformer Rotamer Ensembles1 version - Latest release: about 2 years ago - 16 stars on GitHub
gcp-correction 2.3.1
Geometrical Counter-Poise Correction3 versions - Latest release: over 2 years ago - 1 dependent repositories - 5 stars on GitHub
soprano 0.8.13b
Soprano is a Python library developed and maintained by the CCP for NMR Crystallography as a tool...1 version - Latest release: over 2 years ago - 2 dependent packages - 6 stars on GitHub
qcengine 0.25.0
Quantum chemistry program executor and IO standardizer (QCSchema).34 versions - Latest release: over 1 year ago - 6 dependent packages - 9 dependent repositories - 128 stars on GitHub
scine-chemoton 2.2.0
2 versions - Latest release: over 1 year ago - 16 stars on GitHubdenoptim 3.2.3
Package for de novo design and virtual screening of functional molecules of any kind.3 versions - Latest release: over 1 year ago - 2 dependent repositories - 22 stars on GitHub
deepmd-kit 2.1.5
A deep learning package for many-body potential energy representation and molecular dynamics20 versions - Latest release: over 1 year ago - 1 dependent repositories - 1,071 stars on GitHub
xyz2mol 0.1.2
Converts an xyz file to an RDKit mol object1 version - Latest release: over 2 years ago - 1 dependent repositories - 187 stars on GitHub
openfe 0.2.1
The Open Free Energy (OpenFE) project is dedicated to the maintenance and development of open sou...5 versions - Latest release: about 2 years ago - 1 dependent repositories - 62 stars on GitHub
catlearn 0.6.2
Utilities for building and testing atomic machine learning models. Gaussian Processes (GP) regres...3 versions - Latest release: about 4 years ago - 83 stars on GitHub
qcfractal-core 0.15.7
A distributed compute and database platform for quantum chemistry.14 versions - Latest release: over 2 years ago - 2 dependent packages - 120 stars on GitHub
scine-puffin 1.1.0
1 version - Latest release: over 1 year ago - 4 stars on GitHubchemfiles 0.10.2
Library for reading and writing chemistry files7 versions - Latest release: almost 2 years ago - 1 dependent repositories - 128 stars on GitHub
chemfiles-lib 0.10.3
Library for reading and writing chemistry files15 versions - Latest release: over 1 year ago - 2 dependent packages - 1 dependent repositories - 128 stars on GitHub
autode 1.3.2
autodE is a Python package designed for the rapid generation of chemical reaction (free) energy p...17 versions - Latest release: over 1 year ago - 1 dependent repositories - 122 stars on GitHub
pycgtool 2.0.0
PyCGTOOL is a tool to aid in parametrising coarse-grained (CG) molecular mechanics models of smal...3 versions - Latest release: about 2 years ago - 44 stars on GitHub
mctc-lib 0.3.1
Common tool chain to molecular structure data in various applications. This library provides a un...5 versions - Latest release: almost 2 years ago - 6 dependent packages - 1 dependent repositories - 10 stars on GitHub
xtb 6.5.1
Semiempirical Extended Tight-Binding Program Package9 versions - Latest release: almost 2 years ago - 4 dependent packages - 10 dependent repositories - 397 stars on GitHub
scine-core 4.0.2
3 versions - Latest release: over 1 year ago - 4 dependent packages - 3 stars on GitHubaiida-orca 0.5.1
AiiDA Plugin for ORCA1 version - Latest release: almost 2 years ago - 6 stars on GitHub
qcxms 5.2.0
Quantum mechanic mass spectrometry calculation program2 versions - Latest release: almost 2 years ago - 25 stars on GitHub
sumo 2.3.5
Sumo is a Python toolkit for plotting and analysis of ab initio solid-state calculation data, bui...16 versions - Latest release: over 1 year ago - 1 dependent package - 141 stars on GitHub
padelpy 0.1.12
A Python wrapper for PaDEL-Descriptor software2 versions - Latest release: over 1 year ago - 121 stars on GitHub
scine-sparrow-python 3.1.0
3 versions - Latest release: over 1 year ago - 65 stars on GitHubmolsystem 2022.11.3
Molsystem provides a general class for handling molecular and periodic systems24 versions - Latest release: over 1 year ago - 2 dependent packages - 3 stars on GitHub
Related Keywords
quantum-chemistry
29
chemistry
21
python
19
molecular-dynamics
11
science
5
molecular-simulation
5
materials-science
4
database-platform
4
distributed-computing
4
ase
4
hacktoberfest
4
dispersion-correction
3
computational-materials-science
3
molssi
3
molssi-seamm
3
pyscf
3
qcschema
3
trajectory-analysis
3
machine-learning
3
molecular-dynamics-simulation
3
mdanalysis
3
density-functional-theory
2
library
2
files
2
compchem
2
cheminformatics
2
cli
2
standards
2
physics
2
molecular-modeling
2
gromacs
2
tight-binding
2
deep-learning
2
atomistic-simulations
2
command-line-wrapper
1
tensorflow
1
nmr
1
python3
1
combinatorial
1
de-novo-design
1
rocm
1
potential-energy
1
lammps
1
ipi
1
deepmd
1
genetic-algorithm
1
molecular-design
1
virtual-screening
1
cpp
1
cuda
1
plotting
1
molecular-descriptors
1
molecular-fingerprints
1
mass-spectrometry
1
computational-mass-spectrometry
1
orca-quantum-chemistry
1
dft
1
abinitio-simulations
1
force-field
1
coarse-grained-molecular-dynamics
1
open-science
1
padel
1
nanotechnology
1
materials-informatics
1
catalyst
1
catalysis
1
atomistic-machine-learning
1
free-energy-calculations
1
free-energy
1
biophysics
1
command-line
1
machine-learning-force-field
1
chimes
1
parallel-computing
1
nwchem
1
hartree-fock
1
electronic-structure-calculations
1
molecular-graphics
1
computational-biology
1
pytorch
1
interatomic-potentials
1
force-fields
1
drug-discovery
1
spatial-analysis
1
scientific-computing
1
particle-system
1
monte-carlo-simulation
1
data-analysis
1
computational-physics
1
analysis
1
crystallography
1
counterpoise
1
optical-rotation
1
nmr-spectroscopy
1
chemistry-solver
1
simulation
1
namd
1
high-performance-computing
1
benchmark
1
spectroscopy
1