mohammadshakiba Goto Github PK

akimovlab.github.io

https://akimovlab.github.io/

avogadro

Development of Avogadro 2 is being done at https://github.com/openchemistry/avogadrolibs. Avogadro is an advanced molecular editor designed for cross-platform use in computational chemistry, molecular modeling, bioinformatics, materials science, and related areas.

ce_451_551

che512-spring2023

cp2k-data

cp2k_libra_manual

cyber_training_workshop2023_course_projects

cyber_training_workshop_2022

CyberTraining workshop 2022

dynemol

DynEMol: tools for studying Dynamics of Electrons in Molecules

libra-code

libra_winter_school_2022

nwchem

NWChem: Open Source High-Performance Computational Chemistry

oneapi-samples

Samples for Intel oneAPI toolkits

project-c3n4

project_cspbi3_mb_vs_sp

project_jacobs_ladder

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_ml-bp

Nonadiabatic dynamics in pristine and divacancy-containing monolayer black phosphorus

project_ml_ham_for_namd

project_namd_integrators

pytorch-tutorial

PyTorch Tutorial for Deep Learning Researchers

quantum-dynamics-hub.github.io

solcore5

A multi-scale, python-based library for the modelling of solar cells and semiconductor materials

tensorlet_in_c_c_plusplus

J. Huang, L. Kong, X.-Y. Liu, W. Qu and G. Chen. A C++ library for tensor decomposition. International Performance Computing and Communications Conference (IPCCC), 2019. A C/C++ library for highly efficient and scalable tensor decompositions.

test_che512

test github repo

tutorials_cp2k

Tutorials on CP2K calculations

tutorials_dftb_plus

Tutorials with density functional tight-binding (DFTB+) package

tutorials_libra

Tutorials showcasing various capabilities of Libra

tutorials_pyunixmd