Ecosyste.ms: Packages
An open API service providing package, version and dependency metadata of many open source software ecosystems and registries.
pypi.org "molecular-dynamics" keyword
apax 0.4.0
Atomistic Learned Potential Package in JAX2 versions - Latest release: about 2 months ago - 460 downloads last month - 28,003 stars on GitHub - 1 maintainer
gdpx 0.0.9
Automate computational chemistry/materials sciance and machine learning interatomic potential tra...7 versions - Latest release: 29 days ago - 352 downloads last month - 49 stars on GitHub - 1 maintainer
mdakit-sasa 0.2.6
This kit allows the calculation of a solvent-accessible-surface area of a trajectory9 versions - Latest release: 5 months ago - 59 downloads last month - 2 stars on GitHub - 1 maintainer
gleqpy 1.0.3
Tools for generalized Langevin equation simulation and analysis4 versions - Latest release: 7 months ago - 11 downloads last month - 0 stars on GitHub - 1 maintainer
pantea 0.9.2
A Python package for developing machine learning interatomic potentials, based on JAX.8 versions - Latest release: 4 months ago - 1 dependent package - 49 downloads last month - 1 stars on GitHub - 1 maintainer
gemdat 1.2.1
Generalized Molecular Dynamics Analysis Tool9 versions - Latest release: about 2 months ago - 82 downloads last month - 18 stars on GitHub - 2 maintainers
radonpy-pypi 0.2.9
RadonPy is a Python library to automate physical property calculations for polymer informatics.4 versions - Latest release: 5 months ago - 127 downloads last month - 111 stars on GitHub - 1 maintainer
pyscal2 2.10.21
Python library written in C++ for calculation of local atomic structural environment4 versions - Latest release: 6 months ago - 1 dependent package - 676 downloads last month - 56 stars on GitHub - 2 maintainers
toff 0.1.0
toff is a python package to get topologies from the OpenFF initiative5 versions - Latest release: 10 months ago - 42 downloads last month - 0 stars on GitHub - 1 maintainer
tensormol 0.1
TensorFlow+Molecules = TensorMol1 version - Latest release: over 6 years ago - 1 dependent repositories - 12 downloads last month - 269 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
pynnsmd 2.0.0
Neural Network for learning potential energy surface for molecular dynamics.3 versions - Latest release: about 2 years ago - 1 dependent repositories - 43 downloads last month - 10 stars on GitHub - 1 maintainer
pycgtool 2.0.0
Generate coarse-grained molecular dynamics models from atomistic trajectories.7 versions - Latest release: about 2 years ago - 1 dependent repositories - 101 downloads last month - 51 stars on GitHub - 1 maintainer
Top 4.9% on pypi.org
24 versions - Latest release: 3 months ago - 2 dependent packages - 4 dependent repositories - 4.44 thousand downloads last month - 320 stars on GitHub - 1 maintainer
prolif 2.0.3
Interaction Fingerprints for protein-ligand complexes and more24 versions - Latest release: 3 months ago - 2 dependent packages - 4 dependent repositories - 4.44 thousand downloads last month - 320 stars on GitHub - 1 maintainer
prolintpy 0.9.7
Automated analyis and visualization of lipid-protein interactions.7 versions - Latest release: almost 2 years ago - 1 dependent repositories - 80 downloads last month - 5 stars on GitHub - 1 maintainer
open-moldyn 0.1.0
Tools for molecular dynamics simulation and analysis7 versions - Latest release: about 3 years ago - 1 dependent repositories - 67 downloads last month - 1 stars on GitHub - 2 maintainers
ommprotocol 0.1.11
Easy to deploy MD protocols for OpenMM11 versions - Latest release: over 5 years ago - 2 dependent repositories - 47 downloads last month - 39 stars on GitHub - 1 maintainer
nmrformd 0.1.1
Calculate dipolar NMR relaxation time from molecular dynamics trajectory file9 versions - Latest release: 11 months ago - 1 dependent repositories - 664 downloads last month - 18 stars on GitHub - 1 maintainer
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
mdwc3 0.3
A Python library for ab-initio molecular dynamics simulations.1 version - Latest release: about 4 years ago - 1 dependent repositories - 7 downloads last month - 4 stars on GitHub - 1 maintainer
mdsimseval 0.1.1
Collective analysis on a set of Molecular Dynamics simulations.2 versions - Latest release: over 3 years ago - 1 dependent repositories - 16 downloads last month - 1 stars on GitHub - 1 maintainer
mdms 1.0.4
An interface to one of the most popular Molecular Dynamics codes - Amber - which aids user in pre...4 versions - Latest release: over 4 years ago - 1 dependent repositories - 50 downloads last month - 23 stars on GitHub - 1 maintainer
mdlearn 0.0.10a1
Machine learning for molecular dynamics9 versions - Latest release: almost 2 years ago - 37 downloads last month - 12 stars on GitHub - 1 maintainer
md-davis 0.4.1
A tool for comparative analysis of molecular dynamics simulations of proteins.4 versions - Latest release: about 2 years ago - 1 dependent repositories - 121 downloads last month - 11 stars on GitHub - 1 maintainer
mdconsole 0.0.2
Integrated Console for Molecular Simulations.2 versions - Latest release: over 3 years ago - 1 dependent repositories - 9 downloads last month - 1 stars on GitHub - 1 maintainer
mdbenchmark 3.0.1
Quickly generate, start and analyze benchmarks for your molecular dynamics simulations.13 versions - Latest release: over 3 years ago - 1 dependent repositories - 92 downloads last month - 72 stars on GitHub - 3 maintainers
lipyphilic 0.11.0
Analyse MD simulations of lipids with python'18 versions - Latest release: 6 months ago - 1 dependent repositories - 527 downloads last month - 28 stars on GitHub - 1 maintainer
lammps-helper 0.1.4
Helps with LAMMPS input/output3 versions - Latest release: almost 4 years ago - 1 dependent repositories - 24 downloads last month - 3 stars on GitHub - 1 maintainer
jax-dimenet 1.0.0
DimeNet++ in Jax.1 version - Latest release: about 2 years ago - 1 dependent repositories - 13 downloads last month - 15 stars on GitHub - 1 maintainer
iorder 0.0.3
A tool to characterize the local structure of liquid water by geometric order parameters2 versions - Latest release: almost 6 years ago - 1 dependent repositories - 14 downloads last month - 11 stars on GitHub - 1 maintainer
infopaths 0.1
Straight-forward causality analysis for continuous-valued data. We use the Kraskov-Stoegbauer-Gra...1 version - Latest release: almost 3 years ago - 1 dependent repositories - 12 downloads last month - 7 stars on GitHub - 1 maintainer
encodermap 2.0.1
python library for dimensionality reduction12 versions - Latest release: over 4 years ago - 1 dependent repositories - 85 downloads last month - 26 stars on GitHub - 1 maintainer
cowboe 1.0.9
Construction Of Windows Based On free Energy27 versions - Latest release: 8 months ago - 246 downloads last month - 1 stars on GitHub - 1 maintainer
contact-map 0.7.0
Contact maps based on MDTraj12 versions - Latest release: over 3 years ago - 1 dependent repositories - 175 downloads last month - 38 stars on GitHub - 2 maintainers
bitclust 0.0.13
Fast and memory-efficient clustering of long Molecular Dynamics8 versions - Latest release: about 3 years ago - 1 dependent repositories - 32 downloads last month - 9 stars on GitHub - 1 maintainer
barnaba 0.1.9
analyze nucleic acid 3D structures and MD trajectories6 versions - Latest release: over 1 year ago - 1 dependent repositories - 59 downloads last month - 33 stars on GitHub - 3 maintainers
alchemtest 0.8.0
the simple alchemistry test set9 versions - Latest release: over 1 year ago - 132 downloads last month - 9 stars on GitHub - 3 maintainers
molann 1.1.7
"PyTorch Artificial Neural Networks (ANNs) for Molecular Systems",17 versions - Latest release: 9 months ago - 1 dependent package - 1 dependent repositories - 98 downloads last month - 0 stars on GitHub - 1 maintainer
bola 0.2.0
Collection of sphere packing and meshing algorithms.3 versions - Latest release: almost 2 years ago - 16 downloads last month - 0 stars on GitHub - 1 maintainer
mdpow 0.8.0
A library for computing solvation/water partitioning coefficients using molecular dynamics simula...3 versions - Latest release: over 2 years ago - 1 dependent repositories - 35 downloads last month - 23 stars on GitHub - 1 maintainer
Top 8.3% on pypi.org
20 versions - Latest release: almost 4 years ago - 10 dependent repositories - 92 downloads last month - 113 stars on GitHub - 2 maintainers
foyer 0.7.6
Foyer: Atomtyping and forcefield applying.20 versions - Latest release: almost 4 years ago - 10 dependent repositories - 92 downloads last month - 113 stars on GitHub - 2 maintainers
symd 1.1.2
Symmetric Molecular Dynamics6 versions - Latest release: over 1 year ago - 1 dependent repositories - 75 downloads last month - 43 stars on GitHub - 1 maintainer
gromorg 0.2
Simple Gromacs python wrapper1 version - Latest release: over 2 years ago - 1 dependent repositories - 15 downloads last month - 2 stars on GitHub - 1 maintainer
pyiron-gpl 0.0.5
pyiron - an integrated development environment (IDE) for computational materials science.5 versions - Latest release: about 2 months ago - 1 dependent repositories - 133 downloads last month - 1 stars on GitHub - 4 maintainers
jaxip 0.7.5
JAX-based Interatomic Potential22 versions - Latest release: 10 months ago - 50 downloads last month - 1 stars on GitHub - 1 maintainer
Top 7.6% on pypi.org
29 versions - Latest release: over 3 years ago - 21 dependent repositories - 134 downloads last month - 166 stars on GitHub - 2 maintainers
mbuild 0.10.9
mBuild: A hierarchical, component based molecule builder29 versions - Latest release: over 3 years ago - 21 dependent repositories - 134 downloads last month - 166 stars on GitHub - 2 maintainers
aquaduct 1.0.11
Tracing molecules in MD simulation22 versions - Latest release: over 3 years ago - 1 dependent repositories - 69 downloads last month - 3 stars on GitHub - 2 maintainers
kinisi 1.0.0
Efficient estimation of diffusion processes from molecular dynamics.38 versions - Latest release: 4 months ago - 1 dependent repositories - 284 downloads last month - 37 stars on GitHub - 2 maintainers
mics 0.2.0
Mixtures of Independently Collected Samples2 versions - Latest release: about 6 years ago - 1 dependent repositories - 26 downloads last month - 7 stars on GitHub - 1 maintainer
mdgo 0.2.4
A codebase for MD simulation setup and results analysis.4 versions - Latest release: over 2 years ago - 1 dependent repositories - 37 downloads last month - 18 stars on GitHub - 1 maintainer
pmd 1.5.2 removed
Automated generation of LAMMPS data and input files for polymer molecular dynamics simulations30 versions - Latest release: 3 months ago - 1 dependent repositories - 636 downloads last month - 1 stars on GitHub - 1 maintainer
Related Keywords
python
64
analysis
27
lammps
23
simulation
23
molecular-dynamics-simulation
19
science
18
machine-learning
18
computational-chemistry
17
molecular-simulation
16
chemistry
14
molecular dynamics
13
gromacs
13
data-analysis
9
materials-science
8
physics
8
mdanalysis
8
trajectory-analysis
8
simulations
7
clustering
7
free-energy
7
biophysics
6
bioinformatics
6
quantum-chemistry
6
computational-biology
6
neural-network
6
dynamics
6
computational-physics
6
markov-model
6
molecular
6
tensorflow
6
ase
5
interatomic-potentials
5
monte-carlo
5
molecular-mechanics
5
pytorch
5
dimensionality-reduction
4
transport
4
tica
4
python3
4
dft
4
hmm
4
openmm
4
LAMMPS
4
scientific-computing
4
biochemistry
4
protein
4
enhanced-sampling
4
namd
4
deep-learning
4
visualization
3
data-science
3
protein-structure
3
md
3
force-fields
3
vasp
3
materials-informatics
3
Gromacs
3
free-energy-calculations
3
drug-design
3
amber
3
high-performance-computing
3
pyiron
3
lammps-data
3
coarse-grained-molecular-dynamics
3
hdf5
3
molecular-modeling
3
modeling
3
feature-extraction
3
pca
3
c
3
Molecular Dynamics
3
msmbuilder
3
automation
2
force-field
2
order-parameters
2
file-conversion
2
neutron-scattering
2
qt-gui
2
rdkit
2
data-parsing
2
polymer
2
deepmd
2
coarse-graining
2
jax
2
monte-carlo-simulation
2
hacktoberfest
2
materials
2
protein-ligand-interactions
2
MDAnalysis
2
molecule-builder
2
open-source
2
docking
2
high-throughput-computing
2
structural-biology
2
material-science
2
ambermd
2
correlation
2
kokkos
2
'molecular
2
coarse-grained
2