researchscripts

A collection of Python3 scripts for working with simulation data from VASP and DFTB+.

Dependencies:

ASE
sklearn
numpy
pandas
dscribe

Documentation can be found here.

Name		Name	Last commit message	Last commit date
Latest commit History 77 Commits
__pycache__		__pycache__
_build		_build
find_shared_pairs		find_shared_pairs
pyenergydiagram		pyenergydiagram
reference_files		reference_files
.gitignore		.gitignore
ASE processing.ipynb		ASE processing.ipynb
Adsorption ML.ipynb		Adsorption ML.ipynb
Amorphous adsorption ML.ipynb		Amorphous adsorption ML.ipynb
Bond distribution visualization.ipynb		Bond distribution visualization.ipynb
C focus.ipynb		C focus.ipynb
Cooling analysis.ipynb		Cooling analysis.ipynb
Elemental distribution.ipynb		Elemental distribution.ipynb
Energy diagramming.ipynb		Energy diagramming.ipynb
Fluorine loading analysis.ipynb		Fluorine loading analysis.ipynb
GAP fitting - Si example.ipynb		GAP fitting - Si example.ipynb
GAP fitting - SiN.ipynb		GAP fitting - SiN.ipynb
High throughput analysis - fluoromethanes.ipynb		High throughput analysis - fluoromethanes.ipynb
High throughput analysis-SiN bombardment.ipynb		High throughput analysis-SiN bombardment.ipynb
High throughput generation.ipynb		High throughput generation.ipynb
Keras.ipynb		Keras.ipynb
Makefile		Makefile
Metadynamics analysis.ipynb		Metadynamics analysis.ipynb
README.md		README.md
Repulsive potential fitting.ipynb		Repulsive potential fitting.ipynb
Si focus.ipynb		Si focus.ipynb
Trajectory analysis.ipynb		Trajectory analysis.ipynb
agg2lammps.py		agg2lammps.py
analysis.py		analysis.py
bond_dist.py		bond_dist.py
box_notation.py		box_notation.py
cart2dir.py		cart2dir.py
conf.py		conf.py
development.ipynb		development.ipynb
eigenval_analyze.py		eigenval_analyze.py
energyanimator.py		energyanimator.py
energydiagram.py		energydiagram.py
gap_si_surface.ipynb		gap_si_surface.ipynb
gapfit_tutorial.ipynb		gapfit_tutorial.ipynb
gen2pos.py		gen2pos.py
genvis.py		genvis.py
index.rst		index.rst
input_generation.py		input_generation.py
krr_utils.py		krr_utils.py
latticeconstmod.py		latticeconstmod.py
makewaterbox.py		makewaterbox.py
measure_damage_depth.py		measure_damage_depth.py
pbcprettify.py		pbcprettify.py
periodicprocess.py		periodicprocess.py
placeadsorbates.py		placeadsorbates.py
postprocessing.py		postprocessing.py
random_velos.py		random_velos.py
refstructs.py		refstructs.py
sandbox.ipynb		sandbox.ipynb
scratchwork.ipynb		scratchwork.ipynb
seed_monolayer.py		seed_monolayer.py
stitching.py		stitching.py
structure.py		structure.py
test.ipynb		test.ipynb
train_krr.py		train_krr.py
translatepos.py		translatepos.py
transmute.py		transmute.py
trim.py		trim.py
trimandseed.py		trimandseed.py
utils.py		utils.py
velos_extract_dftb		velos_extract_dftb
visualization.py		visualization.py
xyz2pos.py		xyz2pos.py
xyztopos.py		xyztopos.py

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