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ap-net

AP-Net: An atomic-pairwise neural network for smooth and transferable interaction potentials

apnet

apnet-examples

crystalatte

Set of scripts to automate the calculation of crystal lattice energies.

directional-mpnn

Message Passing Neural Networks for Directional Properties: Fast and Transferable Atomic Multipoles

fftk-psi4-translation

Set of QC input/output files generated/parsed by FFTK and their corresponding Psi4 translations

icpc-notebook

A working collection of implementation and pseudocode for algorithms and data structures fundamental to the ACM-ICPC competition

instagramlite

ising

lightgbm

A fast, distributed, high performance gradient boosting (GBT, GBDT, GBRT, GBM or MART) framework based on decision tree algorithms, used for ranking, classification and many other machine learning tasks. It is under the umbrella of the DMTK(http://github.com/microsoft/dmtk) project of Microsoft.

molecularsymmetry

A tool for calculating and displaying molecular symmetry

movieviewer

neural-network-potential-workshop

Workshop material for "Practical Introduction to Neural Network Potentials"

optking

optking: A Python version of the PSI4 geometry optimization program by R.A. King

performance_benchmarking

Scripts and data for benchmarking CPU & memory usage of quantum chemistry calculations

psi4

Open-Source Quantum Chemistry – an electronic structure package in C++ driven by Python

psicode-hugo-website

soon to be replacement for psicode.org

psicon2020-sapt

A brief tutorial explaining how to use Psi4's Symmetry-Adapted Perturbation Theory (SAPT) code to analyze intermolecular interactions.

qcdb

quantum chemistry common driver and databases

qcengine

Quantum chemistry program executor and IO standardizer (QCSchema).

sns-mp2

summer-program

Repository for all summer program related programs

tippr

twitter

twitter2

week1

CodePath University week 1 assignment

xyz2mol

Converts and xyz file to an RDKit mol object

yelp