pypi.org "computational-materials-science" keyword
View the packages on the pypi.org package registry that are tagged with the "computational-materials-science" keyword.
Top 7.4% on pypi.org
33 versions - Latest release: 2 months ago - 1 dependent package - 3 dependent repositories - 2.8 thousand downloads last month - 101 stars on GitHub - 2 maintainers
lobsterpy 0.5.7
Package for automatic bonding analysis with Lobster/VASP33 versions - Latest release: 2 months ago - 1 dependent package - 3 dependent repositories - 2.8 thousand downloads last month - 101 stars on GitHub - 2 maintainers
easyunfold 0.3.10
Collection of code for band unfolding14 versions - Latest release: 3 months ago - 1 dependent package - 2.77 thousand downloads last month - 55 stars on GitHub - 1 maintainer
Top 9.9% on pypi.org
41 versions - Latest release: 3 months ago - 1 dependent package - 1 dependent repositories - 3.74 thousand downloads last month - 207 stars on GitHub - 1 maintainer
doped 3.1.0
Python package to setup, process and analyse solid-state defect calculations with VASP41 versions - Latest release: 3 months ago - 1 dependent package - 1 dependent repositories - 3.74 thousand downloads last month - 207 stars on GitHub - 1 maintainer
pyscal-rdf 0.2.5
Ontology based structural manipulation and quering19 versions - Latest release: over 1 year ago - 32 downloads last month - 9 stars on GitHub - 1 maintainer
Top 8.7% on pypi.org
109 versions - Latest release: 1 day ago - 26 dependent packages - 24 dependent repositories - 2.15 thousand downloads last month - 14 stars on GitHub - 1 maintainer
seamm 2025.9.5
The core of the SEAMM environment and graphical interface.109 versions - Latest release: 1 day ago - 26 dependent packages - 24 dependent repositories - 2.15 thousand downloads last month - 14 stars on GitHub - 1 maintainer
from-smiles-step 2025.5.14
A SEAMM plug-in for creating structures from a SMILES string.27 versions - Latest release: 4 months ago - 2 dependent repositories - 245 downloads last month - 0 stars on GitHub - 1 maintainer
Top 9.4% on pypi.org
65 versions - Latest release: over 2 years ago - 4 dependent packages - 4 dependent repositories - 1.08 thousand downloads last month - 17 stars on GitHub - 3 maintainers
masci-tools 0.15.0
masci-tools is a collection of tools for materials science.65 versions - Latest release: over 2 years ago - 4 dependent packages - 4 dependent repositories - 1.08 thousand downloads last month - 17 stars on GitHub - 3 maintainers
pysipfenn 0.16.3
Python toolset for Structure-Informed Property and Feature Engineering with Neural Networks. It o...17 versions - Latest release: 6 months ago - 80 downloads last month - 25 stars on GitHub - 1 maintainer
atomrdf 0.9.17
Ontology based structural manipulation and quering15 versions - Latest release: 12 months ago - 1 dependent package - 111 downloads last month - 9 stars on GitHub - 1 maintainer
table-step 2025.6.1
A SEAMM plug-in for data tables in a flowchart.16 versions - Latest release: 3 months ago - 1 dependent repositories - 172 downloads last month - 0 stars on GitHub - 1 maintainer
mattersim 1.2.0
MatterSim: A Deep Learning Atomistic Model Across Elements, Temperatures and Pressures.12 versions - Latest release: 2 months ago - 231 thousand downloads last month - 449 stars on GitHub - 1 maintainer
Top 7.8% on pypi.org
15 versions - Latest release: 12 months ago - 8 dependent packages - 2 dependent repositories - 106 thousand downloads last month - 325 stars on GitHub - 1 maintainer
chgnet 0.4.0
Pretrained Universal Neural Network Potential for Charge-informed Atomistic Modeling15 versions - Latest release: 12 months ago - 8 dependent packages - 2 dependent repositories - 106 thousand downloads last month - 325 stars on GitHub - 1 maintainer
molsystem 2025.9.4
molsystem82 versions - Latest release: 2 days ago - 7 dependent packages - 2 dependent repositories - 2.11 thousand downloads last month - 4 stars on GitHub - 2 maintainers
aiida-kkr 2.3.1
AiiDA plugin for the JuKKR codes36 versions - Latest release: 9 months ago - 1 dependent repositories - 605 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: over 2 years ago - 2 dependent packages - 1 dependent repositories - 351 downloads last month - 14 stars on GitHub - 1 maintainer
quacc 1.0.3
A platform to enable high-throughput, database-driven quantum chemistry and computational materia...99 versions - Latest release: 12 days ago - 1 dependent repositories - 2.32 thousand downloads last month - 222 stars on GitHub - 1 maintainer
lammps-step 2025.9.2
A SEAMM plug-in for LAMMPS, a forcefield-based molecular dynamics code.71 versions - Latest release: 4 days ago - 1 dependent repositories - 633 downloads last month - 2 stars on GitHub - 1 maintainer
structuregraph-helpers 0.0.9
Utilities for working with structure graphs9 versions - Latest release: about 3 years ago - 3 dependent packages - 1.25 thousand downloads last month - 12 stars on GitHub - 1 maintainer
seamm-util 2025.8.27
seamm_util44 versions - Latest release: 10 days ago - 24 dependent packages - 15 dependent repositories - 1.63 thousand downloads last month - 1 stars on GitHub - 1 maintainer
crystalyse-ai 1.0.14
CrystaLyse.AI - Autonomous AI agents for accelerated inorganic materials design through natural l...15 versions - Latest release: about 1 month ago - 268 downloads last month - 1 maintainer
loop-step 2025.7.23
A SEAMM plug-in which provides loops in flowcharts.35 versions - Latest release: about 2 months ago - 1 dependent repositories - 321 downloads last month - 1 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: almost 4 years ago - 1 dependent repositories - 104 downloads last month - 0 stars on GitHub - 1 maintainer
dftbplus-step 2025.3.7
A SEAMM plug-in for DFTB+, a fast quantum mechanical simulation code.42 versions - Latest release: 6 months ago - 1 dependent repositories - 321 downloads last month - 2 stars on GitHub - 1 maintainer
control-parameters-step 2025.5.7
A SEAMM plug-in for defining command-line parameters for a flowchart.16 versions - Latest release: 4 months ago - 1 dependent repositories - 256 downloads last month - 0 stars on GitHub - 1 maintainer
custom-step 2023.12.12
A SEAMM plug-in for custom Python scripts in a flowchart.12 versions - Latest release: over 1 year ago - 1 dependent repositories - 257 downloads last month - 0 stars on GitHub - 1 maintainer
psi4-step 2025.3.9
A SEAMM plug-in to setup, run and analyze quantum chemistry calculations using Psi437 versions - Latest release: 6 months ago - 1 dependent repositories - 285 downloads last month - 4 stars on GitHub - 1 maintainer
read-structure-step 2025.8.6
A SEAMM plug-in to read common formats in computational chemistry42 versions - Latest release: about 1 month ago - 1 dependent repositories - 441 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: almost 3 years ago - 1 dependent repositories - 19 downloads last month - 2 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: about 3 years ago - 1 dependent repositories - 103 downloads last month - 1 stars on GitHub - 1 maintainer
supercell-step 2025.6.25
A SEAMM plug-in for building supercells of periodic systems.9 versions - Latest release: 2 months ago - 1 dependent repositories - 150 downloads last month - 0 stars on GitHub - 1 maintainer
Related Keywords
computational-chemistry
19
molssi
16
molssi-seamm
16
SEAMM
14
plug-in
12
flowchart
12
dft
6
high-throughput
5
atomistic
5
materials-informatics
4
ab-initio
4
electronic-structure
4
aiida
3
all-electron
3
band-structure
3
density-functional-theory
3
workflow
3
defects
3
chemistry
3
python
3
forschungszentrum-juelich
3
judft
3
crystal
2
materials-science
2
material science
2
unitcell
2
machine-learning
2
DFT
2
materials
2
research-data-management
2
rdm
2
automated
2
vasp
2
magnetism
2
full-potential
2
condensed-matter-physics
2
pymatgen
2
ontology
2
atomic-simulation
2
atomic-structures
2
periodic
1
materials-design
1
seamm_util
1
structure-graph
1
structure
1
utility
1
crystallography
1
plane-wave
1
spintronics
1
materials science
1
database
1
hpc
1
quantum-chemistry
1
quantum-mechanics
1
graph
1
structuregraph
1
molecular dynamics
1
lammps
1
MD
1
OpenKIM
1
forcefield
1
EAM
1
supercell
1
prototype
1
Strukturbericht
1
MolSSI
1
package
1
template
1
cookiecutter
1
files
1
molecules
1
Open Babel
1
psi4
1
CCSD
1
quantum chemistry
1
Psi4
1
custom
1
dftbplus
1
dftb
1
tight-binding
1
DFTBplus
1
DFTB+
1
simulation
1
quantum
1
loops
1
control
1
autonomous-agents
1
inorganic-materials
1
ai
1
formation-energy
1
crystal-structure-prediction
1
toolkit
1
parsing
1
density-of-states
1
visualization
1
fitting
1
plots
1
molecule
1
SMILES
1
seamm
1