pypi.org "atomic-simulation-environment" keyword
organisms 3.2.6
This program is designed to perform a genetic algorithm global optimisation for nanoclusters.8 versions - Latest release: over 5 years ago - 1 dependent repositories - 23 downloads last month - 8 stars on GitHub - 1 maintainer
latticefinder 1.1.2.4
This program is designed to give the lattice constants for a 3D crystal lattice or a 2D system, s...3 versions - Latest release: over 5 years ago - 1 dependent repositories - 32 downloads last month - 0 stars on GitHub - 1 maintainer
fortnet-ase 0.2.1
Interfacing Fortnet with the Atomic Simulation Environment6 versions - Latest release: over 3 years ago - 1 dependent repositories - 105 downloads last month - 0 stars on GitHub - 1 maintainer
adsorber 1.10
This program is designed to adsorb molecules to the surface of a cluster in all various ways..2 versions - Latest release: almost 5 years ago - 72 downloads last month - 5 stars on GitHub - 1 maintainer
gleqpy 1.1.0
Tools for generalized Langevin equation simulation and analysis5 versions - Latest release: about 2 months ago - 131 downloads last month - 11 stars on GitHub - 1 maintainer
pygfn0 0.0.3
A Python Library for GFN-FF.2 versions - Latest release: about 1 year ago - 114 downloads last month - 2 stars on GitHub - 1 maintainer
pygfnff 0.0.3
A Python Library for GFN-FF.3 versions - Latest release: about 1 year ago - 206 downloads last month - 2 stars on GitHub - 1 maintainer
vieworca 0.4.0
This program is designed to allow the user to inspect calculations from ORCA. This is to be used ...5 versions - Latest release: 4 months ago - 23 downloads last month - 3 stars on GitHub - 1 maintainer
ase-koopmans 0.1.13
Atomic Simulation Environment for Koopmans14 versions - Latest release: 5 months ago - 2 dependent packages - 1 dependent repositories - 158 downloads last month - 3 stars on GitHub - 3 maintainers
pysktb 0.5.6
Scientific Python package for solving Slater Koster tight-binding topological hamiltonian8 versions - Latest release: almost 4 years ago - 43 downloads last month - 59 stars on GitHub - 1 maintainer
pyquestaal 0.2.3
Python class to interface with QUESTAAL Quantum codes which is a suite of electronic structure pr...3 versions - Latest release: over 4 years ago - 45 downloads last month - 3 stars on GitHub - 1 maintainer
Related Keywords
ase
7
python
6
university-of-otago
3
otago-university
3
chemistry
2
gfn-ff
2
molecule
2
single-point-energy
2
xtb
2
dft
2
electronic-structure
2
jupyter-binder
2
asap3
2
pymatgen
2
physics
2
slater-koster
1
tight-binding
1
topological-insulator
1
quantum
1
topological-insulators
1
topology
1
condensed-matter-physics
1
gw
1
qsgw
1
questaal
1
computational-chemistry
1
DFT
1
ORCA
1
koopmans-functionals
1
fortnet
1
fortran
1
interface
1
Adsorber
1
lattice
1
lattice_constant
1
generalized-langevin-equation
1
langevin
1
molecular-dynamics
1
nanoclusters
1
nanoparticles
1
clusters
1
optimisation
1
genetic-algorithm
1
predation-operator
1
fitness-operator
1
common-neighbor-analysis
1
common-neighbour-analysis
1
band-structure
1
computational-physics
1
condensed
1
electronic-structure-calculations
1
hamiltonian
1