Ecosyste.ms: Packages
An open API service providing package, version and dependency metadata of many open source software ecosystems and registries.
pypi.org "computational-materials-science" keyword
Top 7.8% on pypi.org
12 versions - Latest release: 2 months ago - 8 dependent packages - 2 dependent repositories - 24.2 thousand downloads last month - 197 stars on GitHub - 1 maintainer
chgnet 0.3.5
Pretrained Universal Neural Network Potential for Charge-informed Atomistic Modeling12 versions - Latest release: 2 months ago - 8 dependent packages - 2 dependent repositories - 24.2 thousand downloads last month - 197 stars on GitHub - 1 maintainer
psi4-step 2024.3.17
A SEAMM plug-in to setup, run and analyze quantum chemistry calculations using Psi428 versions - Latest release: 2 months ago - 1 dependent repositories - 387 downloads last month - 3 stars on GitHub - 1 maintainer
control-parameters-step 2023.11.15
A SEAMM plug-in for defining command-line parameters for a flowchart.15 versions - Latest release: 6 months ago - 1 dependent repositories - 155 downloads last month - 0 stars on GitHub - 1 maintainer
read-structure-step 2023.11.16
A SEAMM plug-in to read common formats in computational chemistry29 versions - Latest release: 6 months ago - 1 dependent repositories - 412 downloads last month - 0 stars on GitHub - 1 maintainer
seamm-util 2024.4.30
seamm_util36 versions - Latest release: 20 days ago - 24 dependent packages - 15 dependent repositories - 987 downloads last month - 1 stars on GitHub - 1 maintainer
Top 8.7% on pypi.org
83 versions - Latest release: 17 days ago - 26 dependent packages - 24 dependent repositories - 1.37 thousand downloads last month - 11 stars on GitHub - 1 maintainer
seamm 2024.5.3
The core of the SEAMM environment and graphical interface.83 versions - Latest release: 17 days ago - 26 dependent packages - 24 dependent repositories - 1.37 thousand downloads last month - 11 stars on GitHub - 1 maintainer
molsystem 2024.5.8
molsystem56 versions - Latest release: 12 days ago - 7 dependent packages - 2 dependent repositories - 1.07 thousand downloads last month - 3 stars on GitHub - 2 maintainers
custom-step 2023.12.12
A SEAMM plug-in for custom Python scripts in a flowchart.12 versions - Latest release: 5 months ago - 1 dependent repositories - 201 downloads last month - 0 stars on GitHub - 1 maintainer
pyscal-rdf 0.2.5
Ontology based structural manipulation and quering19 versions - Latest release: about 2 months ago - 133 downloads last month - 6 stars on GitHub - 1 maintainer
pysipfenn 0.16.0
Python toolset for Structure-Informed Property and Feature Engineering with Neural Networks. It o...14 versions - Latest release: about 2 months ago - 135 downloads last month - 16 stars on GitHub - 1 maintainer
table-step 2023.11.10
A SEAMM plug-in for data tables in a flowchart.15 versions - Latest release: 6 months ago - 1 dependent repositories - 192 downloads last month - 0 stars on GitHub - 1 maintainer
supercell-step 2023.11.5
A SEAMM plug-in for building supercells of periodic systems.7 versions - Latest release: 7 months ago - 1 dependent repositories - 110 downloads last month - 0 stars on GitHub - 1 maintainer
set-cell-step 2021.10.14
A SEAMM plug-in for setting the periodic (unit) cell.4 versions - Latest release: over 2 years ago - 1 dependent repositories - 33 downloads last month - 0 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: 8 days ago - 1 dependent repositories - 802 downloads last month - 136 stars on GitHub - 1 maintainer
Top 9.4% on pypi.org
65 versions - Latest release: about 1 year ago - 4 dependent packages - 4 dependent repositories - 804 downloads last month - 16 stars on GitHub - 3 maintainers
masci-tools 0.15.0
masci-tools is a collection of tools for materials science.65 versions - Latest release: about 1 year ago - 4 dependent packages - 4 dependent repositories - 804 downloads last month - 16 stars on GitHub - 3 maintainers
loop-step 2023.11.9
A SEAMM plug-in which provides loops in flowcharts.23 versions - Latest release: 6 months ago - 1 dependent repositories - 315 downloads last month - 1 stars on GitHub - 1 maintainer
lammps-step 2024.3.22
A SEAMM plug-in for LAMMPS, a forcefield-based molecular dynamics code.48 versions - Latest release: about 2 months ago - 1 dependent repositories - 317 downloads last month - 2 stars on GitHub - 1 maintainer
from-smiles-step 2023.11.10
A SEAMM plug-in for creating structures from a SMILES string.24 versions - Latest release: 6 months ago - 2 dependent repositories - 268 downloads last month - 0 stars on GitHub - 1 maintainer
Top 9.9% on pypi.org
34 versions - Latest release: 7 days ago - 1 dependent package - 1 dependent repositories - 1.89 thousand downloads last month - 62 stars on GitHub - 1 maintainer
doped 2.4.2
Python package to setup, process and analyse solid-state defect calculations with VASP34 versions - Latest release: 7 days ago - 1 dependent package - 1 dependent repositories - 1.89 thousand downloads last month - 62 stars on GitHub - 1 maintainer
crystal-builder-step 2022.7.31
A SEAMM plug-in for creating crystals from prototypes, including Strukturbericht designations.6 versions - Latest release: almost 2 years ago - 1 dependent repositories - 117 downloads last month - 0 stars on GitHub - 1 maintainer
seamm-cookiecutter 2022.10.20
Cookiecutter for SEAMM plug-ins, substeps and forcefields6 versions - Latest release: over 1 year ago - 1 dependent repositories - 47 downloads last month - 1 stars on GitHub - 1 maintainer
aiida-kkr 2.1.0
AiiDA plugin for the JuKKR codes28 versions - Latest release: 6 months ago - 1 dependent repositories - 532 downloads last month - 14 stars on GitHub - 1 maintainer
aiida-fleur 2.0.0
AiiDA Plugin for running the FLEUR code and its input generator. Also includes high-level workcha...15 versions - Latest release: about 1 year ago - 2 dependent packages - 1 dependent repositories - 266 downloads last month - 13 stars on GitHub - 2 maintainers
Top 7.4% on pypi.org
24 versions - Latest release: 18 days ago - 1 dependent package - 3 dependent repositories - 1.34 thousand downloads last month - 63 stars on GitHub - 2 maintainers
lobsterpy 0.4.4
Package for automatic bonding analysis with Lobster/VASP24 versions - Latest release: 18 days ago - 1 dependent package - 3 dependent repositories - 1.34 thousand downloads last month - 63 stars on GitHub - 2 maintainers
structuregraph-helpers 0.0.9
Utilities for working with structure graphs9 versions - Latest release: over 1 year ago - 3 dependent packages - 79 downloads last month - 9 stars on GitHub - 1 maintainer
dftbplus-step 2024.4.24
A SEAMM plug-in for DFTB+, a fast quantum mechanical simulation code.34 versions - Latest release: 26 days ago - 1 dependent repositories - 368 downloads last month - 1 stars on GitHub - 1 maintainer
easyunfold 0.3.6
Collection of code for band unfolding10 versions - Latest release: about 2 months ago - 1 dependent package - 1.47 thousand downloads last month - 33 stars on GitHub - 1 maintainer
Related Keywords
computational-chemistry
19
molssi-seamm
16
molssi
16
SEAMM
14
plug-in
12
flowchart
12
dft
6
atomistic
5
high-throughput
5
electronic-structure
4
materials-informatics
4
ab-initio
4
aiida
3
all-electron
3
band-structure
3
python
3
judft
3
forschungszentrum-juelich
3
density-functional-theory
3
workflow
3
defects
3
condensed-matter-physics
2
material science
2
unitcell
2
materials
2
full-potential
2
crystal
2
automated
2
chemistry
2
magnetism
2
DFT
2
pymatgen
2
vasp
2
data
1
greens-functions
1
defect-thermodynamics
1
doping
1
fermi-level
1
point-defects
1
semiconductors
1
shakenbreak
1
transition-levels
1
coherent-potential-approximation
1
kkr
1
Strukturbericht
1
prototype
1
cookiecutter
1
template
1
package
1
MolSSI
1
unfolding
1
symmetry-breaking
1
disorder
1
band-structure-unfolding
1
dftbplus
1
dftb
1
tight-binding
1
DFTBplus
1
DFTB+
1
simulation
1
quantum
1
structure-graph
1
structure
1
materials-science
1
crystallography
1
graph
1
structuregraph
1
plotting
1
chemical-bonding
1
bonding-analysis
1
lobsteroutput
1
spintronics
1
plane-wave
1
kohn-sham
1
juelich
1
flapw
1
workflows
1
inpgen
1
fleur
1
superconductivity
1
multiple-scattering
1
table
1
materials-genome
1
featurization
1
computational-thermodynamics
1
research-data-management
1
rdm
1
ontology
1
atomic-structures
1
atomic-simulation
1
custom
1
molsystem
1
seamm
1
seamm_util
1
files
1
molecules
1
Open Babel
1
psi4
1
CCSD
1
quantum chemistry
1