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adaptive-sampling-pmhc

afqmc

afqmc_rdm

afqmcphaseless_soc_cwf

ca2ruo4

It contains the raw one-body hopping matrix for structures at different temperatures and pressures.

calc-ir-spectra-from-lammps

This code shows how to calculate an IR spectrum from a LAMMPS MD simulation.

course-quantumchemistrylab

Course material for an undergraduate quantum chemistry lab class

data-challenge-project

deepmd-kit

A deep learning package for many-body potential energy representation and molecular dynamics

dipole-acf

A Python (version 2.7) script for calculating the IR spectrum based on the Fast Fourier Transform (FFT) of the Auto-Correlation Function of the total dipole moment data (Dipole-ACF, or DACF). The total dipole moment data were generated from the CP2K ab initio molecular dynamics (AIMD) simulations.

electric

ELECTRIC: Electric fields Leveraged from multipole Expansion Calculations in Tinker Rapid Interface Code.

ghf_hubbardkanamori

horton

HORTON: Helpful Open-source Research TOol for N-fermion systems

hubbardkanamori_github

ice-in-water

ipie

ipie stands for Intelligent Python-based Imaginary-time Evolution with a focus on simplicity and speed.

ising

isingmc

itensor_fork

From ITensor

julia

The Julia Language: A fresh approach to technical computing.

kahan_error_analysis_lib_hao_0

The c++ kahan error analysis library, it can be used to calculate the error bars and do the kahan summation.

ml4sci

more-detailed-analysis-and-prediction-cnn

mpnn

Open source implementation of "Neural Message Passing for Quantum Chemistry"

nanoreactor

Nanoreactor analysis codes (not yet released)

notebooks

Collection of Jupyter notebooks for computational chemistry

openfermion

The electronic structure package for quantum computers.

pandas-exercises

Walkthrough exercises from PandasTutorial by Wes McKinney.

pauxy-columbia

Python Based Auxiliary-Field Quantum Monte Carlo

penta

A toy HF code