Pinned Repositories
-Internet-of-Things-with-Python-and-Raspberry-Pi
Internet of Things with Python and Raspberry Pi, published by Packt
15-minute-apps
15 minute (small) desktop apps built with PyQt
a_little_book_of_python_for_multivariate_analysis
A Little Book of Python for Multivariate Analysis
abinit
The official github mirror of the Abinit repository. We welcome bug fixes and improvements. Note that most of the active developments are hosted on our https://gitlab.abinit.org/ server. Before embarking on making significant changes, please contact the Abinit group.
ACDB
aimnet
Atoms In Molecules Neural Network Potential
ani_ext
Python interface to new ANI models
forcebalance
Systematic force field optimization.
pysimm
python simulation interface for molecular modeling
plin1112's Repositories
plin1112/pyDFTD3
Python version of Grimme's D3-dispersion correction for Gaussian input/output
plin1112/GoodVibes
Calculate quasi-harmonic free energies from Gaussian output files with temperature and other corrections
plin1112/chemml
ChemML is a machine learning and informatics program suite for the chemical and materials sciences.
plin1112/QUIP
libAtoms/QUIP molecular dynamics framework: http://www.libatoms.org
plin1112/pytorch-template
PyTorch deep learning projects made easy.
plin1112/ased3
Python-native(ish) implementation of Grimme's DFT-D3(BJ) correction for use in Atomic Simulation Environment (ASE)
plin1112/scripts_compchem
Scripts developed for making the day a bit more efficient.
plin1112/graph_canon
plin1112/AIX360
Interpretability and explainability of data and machine learning models
plin1112/ACDB
plin1112/python-packaging
Tutorial on how to structure Python packages
plin1112/pysimm
python simulation interface for molecular modeling
plin1112/python-guide
Python best practices guidebook, written for humans.
plin1112/USERMESO-2.0-mdpd
plin1112/intro_to_wc_modeling
Whole-cell modeling tutorials
plin1112/repESP
Reproducing molecular ESP from partial charges and more
plin1112/McMurchie-Davidson
do a simple closed shell Hartree-Fock using McMurchie-Davidson to compute integrals
plin1112/dftd4
A Generally Applicable Atomic-Charge Dependent London Dispersion Correction
plin1112/gplearn
Genetic Programming in Python, with a scikit-learn inspired API
plin1112/chemeco
A General-Purpose Framework for Data Mining Without Coding.
plin1112/DTNN_7ib
This is a deep learning model used to predict molecular energy
plin1112/modbus-simulator
Modbus simulator based on modbus-tk and kivy
plin1112/simplerspec
R package that streamlines spectral data processing and modeling for spectroscopy applications
plin1112/atomman
Atomistic Manipulation Toolkit
plin1112/karoo_gp
A Genetic Programming platform for Python with TensorFlow for wicked-fast CPU and GPU support.
plin1112/RASPA2-1
Classical molecular simulation code
plin1112/smilite
A Python module to retrieve and compare SMILE strings of chemical compounds from the free ZINC online database
plin1112/benchmarks
plin1112/coursera
plin1112/orca-scripts
Various scripts that I have collected from around the web for interacting with the ORCA electronic structure suit. Many of these scripts are from the Orca Input Library, but I intend to collect any script I find or write, license permitting, for working with this fantastic application for doing atomic orbital based DFT and other ab initio electronic structure