heini-phys-chem Goto Github PK
Name: Heini
Type: User
Company: Empa
Bio: PostDoc @ Empa, High Performance Ceramics Lab
Twitter: Heini_dppf
Location: Dübendorf
Name: Heini
Type: User
Company: Empa
Bio: PostDoc @ Empa, High Performance Ceramics Lab
Twitter: Heini_dppf
Location: Dübendorf
mcdock.cpp rewritten in python
qml vs NN
trained models
QMLightning scripts
MC code for Host & Guest molecules (using xTB)
a python program to extract information out of .sdf files
cpp script to generate structures & reactions using open babel
Scripts to support the M3L paper
use KRR (FCHL) to filter conformers for duplicates
Python code to manipulate coordinates of molecules
comparing timings of fortran julia numba numpy
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