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allanlab

Allan Lab website

block

Block implements the density matrix renormalization group (DMRG) algorithm for quantum chemistry.

boost-python-examples

Some examples for the use of boost::python

cplap

CPLAP is a program designed to determine the thermodynamical stability of a material, and, if it is stable, to determine the ranges of the constituent elements' chemical potentials within which it is stable, in comparison with competing phases and the elemental forms.

crystal_structures

A collection of crystal structures from first-principles simulations

deprecated-quantum-espresso

[DEPRECATED] Please use https://github.com/QEF/q-e instead

dfttools

A python library to parse, operate and present datasets generated by density functional theory codes

e-coupling-calc

extendedhuckel

fssh

Python implementation of Tully's Fewest Switches Surface Hopping

gaussian_tools

incar

A generic INCAR file for the density functional theory package VASP

jade

JADE: an on-the-fly surface hopping package for poly-atomic systems developed by Prof. Z. Lan and co-workers (http://jade-package.github.io/JADE)

k-points

Its a code to generate K points for YAEHMOP

libra-code

libra-x

Libra-driven interfaces with Quantum Espresso and GAMESS programs

machine-learning-project-walkthrough

An implementation of a complete machine learning solution in Python on a real-world dataset. This project is meant to demonstrate how all the steps of a machine learning pipeline come together to solve a problem!

maptool

Materials Project Tool : An useful tool for manipulating, analying and visualization input and output of materials simulation codes.

mof-nn

Code written for the paper "Crystal structure embedding in vector space: predicting Metal Organic Frameworks properties with Neural Networks"

myscripts

Script library mainly about chemical physics.

neqdmft

Fortran Code for the non-equilibrium Dynamical Mean Field Theory

nnsformd

Neural network class for molecular dynamics to predict potential energy, forces and non-adiabatic couplings.

openmx-hks

A tool to read and operate OpenMX HKS (Kohn-Sham Hamiltonian) files

project_cspbi3_mb_vs_sp

project_libra-xtb

project_libra_cp2k

This is the project repository for nonadiabatic molecular dynamics in the neglect-of-back-reaction approximation at the many-body level of theory. The systems considered for the dynamics are Cd33Se33 and Si75H64

project_rna-md

pycdft

pychemia

Python Materials Discovery Framework

pydefect

Python library for point-defect calculations in non-metallic solids based on first-principle calculations with the VASP code.