pypi.org "ab initio" keyword
fhi-vibes 1.1.0
Fritz Haber Institute Vibrational Simulations14 versions - Latest release: almost 2 years ago - 1 dependent repositories - 54 downloads last month - 19 stars on gitlab.com - 2 maintainers
cellconstructor 1.6.2
Python utilities interfaced with ASE for atomic crystal analysis16 versions - Latest release: 6 months ago - 338 downloads last month - 28 stars on GitHub - 1 maintainer
f3toymodel 1.1.1
Force Field Toy Model for Crystals1 version - Latest release: 5 months ago - 50 downloads last month - 1 stars on GitHub - 1 maintainer
atomate2-turbomole 0.3
The atomate2-turbomole package is a workflow package for Turbomole7 versions - Latest release: about 2 years ago - 18 downloads last month - 4 stars on GitHub - 1 maintainer
fragment-qc 0.5.0
A Fragmentation Framework5 versions - Latest release: over 1 year ago - 44 downloads last month - 5 stars on gitlab.com - 1 maintainer
atomdriver-qc 0.1.4
An standardized interface to QM Codes5 versions - Latest release: over 1 year ago - 49 downloads last month - 2 stars on gitlab.com - 1 maintainer
conformer-qc 0.3.0
Molecular geometry library8 versions - Latest release: over 1 year ago - 52 downloads last month - 1 stars on gitlab.com - 1 maintainer
aimspy 0.2.2
Pure-Python in-memory interface to FHI-aims via ctypes, for seamless integration with DeepX/DeepH.5 versions - Latest release: about 1 month ago - 154 downloads last month - 6 stars on GitHub - 1 maintainer
tdscha 1.6.1
Time Dependent Self Consistent Harmonic Approximation6 versions - Latest release: 8 months ago - 119 downloads last month - 11 stars on GitHub - 1 maintainer
Related Keywords
materials science
4
crystallography
3
phonons
3
quantum espresso
3
chemistry
3
quantum chemistry
2
computational chemistry
1
fhi-aims
1
dft-calculations
1
deeph-pack
1
deeph-dock
1
deepx
1
deeph
1
ctypes
1
DFT
1
FHI-aims
1
molecular dynamics
1
vibrations
1
thermal transport
1
turbomole
1
dft
1
workflow
1
automated
1
high-throughput
1