pypi.org "first-principles" keyword
View the packages on the pypi.org package registry that are tagged with the "first-principles" keyword.
overreact 1.2.0
⚛️📈 Create and analyze chemical microkinetic models built from computational chemistry data4 versions - Latest release: over 2 years ago - 1 dependent repositories - 16 downloads last month - 48 stars on GitHub - 1 maintainer
pycrystal 1.0.16
Utilities for ab initio modeling suite CRYSTAL13 versions - Latest release: almost 3 years ago - 1 dependent repositories - 1.83 thousand downloads last month - 10 stars on GitHub - 2 maintainers
abiflows 0.6
Framework for high-throughput calculations with ABINIT2 versions - Latest release: over 5 years ago - 78 downloads last month - 4 stars on GitHub - 1 maintainer
t4me 2.0.0
T4ME - Transport for Materials.3 versions - Latest release: almost 6 years ago - 1 dependent repositories - 18 downloads last month - 4 stars on GitHub - 1 maintainer
tilde 0.9.4
Materials informatics framework for ab initio data repositories3 versions - Latest release: over 5 years ago - 2 dependent repositories - 44 downloads last month - 18 stars on GitHub - 1 maintainer
Top 6.2% on pypi.org
16 versions - Latest release: 12 months ago - 3 dependent packages - 3 dependent repositories - 1.45 thousand downloads last month - 125 stars on GitHub - 1 maintainer
abipy 0.9.8
Python package to automate ABINIT calculations and analyze the results.16 versions - Latest release: 12 months ago - 3 dependent packages - 3 dependent repositories - 1.45 thousand downloads last month - 125 stars on GitHub - 1 maintainer
Related Keywords
ab-initio
5
materials
3
materials-science
3
informatics
2
crystal-structure
2
python
2
crystallography
2
CRYSTAL
2
vasp
2
materials-informatics
2
pymatgen
2
electronic-structure
2
density-function-theory
2
ABINIT
2
computational-chemistry
2
gaussian-lcao
1
transport
1
boltzmann
1
gaussian
1
charge
1
electronic
1
lorenz
1
pythtb
1
resistivity
1
seebeck
1
Quantum-ESPRESSO
1
VASP
1
quantum-espresso
1
abinit
1
density-functional-theory
1
physics
1
science
1
solid-state-physics
1
chemical-kinetics
1
microkinetics
1
reactions
1
thermochemistry
1
automation
1
cli
1
computational-chemistry-logfiles
1
dsl
1
in-silico
1
library
1
modeling
1
overreact
1
qrrho
1
quantum-tunneling
1
rrho
1
crystal
1
structures
1
ab-initio-simulations
1
abinitio
1
abinitio-simulations
1
atomistic-simulations
1
computational-materials
1
crystal-ab-initio
1
emsl
1