gmp007's repositories
2D_Elastic-Properties
First-principles calculated elastic and mechanical properties of 2D materials and their heterostructures
abICS
ab-Initio Configuration Sampling tool kit (abICS)
amset
Electronic transport properties from first-principles calculations
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.
BoltzTraP_Tools
BoltzTraP_Tools is an interface written using Python 2 language. It allows to parse and plot BoltzTraP output DATA
datasets
A collection of datasets of ML problem solving
dmft-ed
A General Purpose solver for the Dynamical Mean-Field Theory based on the Lanczos method. This code solves the DMFT problem in the Normal (N_up,N_dw), Superconducting (S_z) and non-SU(2) symmetric (N) cases.
dmft-lanc-ed
Lanczos based Exact Diagonalization solver for the Dynamical Mean-Field Theory problem. This code is implemented in the (N_up:N_dw) basis and solves the Normal phase only.
DMFTtools
A collection of fortran modules and routines based on SciFortran used in my DMFT or CondMat numerical codes.
DynaPhoPy
Phonon anharmonicity analysis from molecular dynamics
machine_learning_class
Machine Learning Class
Mastering-Elasticsearch-7.0
Mastering Elasticsearch 7.0, published by Packt
MPInterfaces
Python package that enables high throughput analysis of interfaces(two dimensional materials, hetero-structures, nanoparticles with and without ligands/solvents).
MSolve
Open source numerical solver for computational mechanics problems
mstar
Effective mass calculation with DFT
Optical-Modeling
Optical Modeling (Transfer Matrix): Modeling the light propogation, light absorption, transmission, and reflection in a multi-layer thin-film stack and current in solar cells.
pydata-book
Materials and IPython notebooks for "Python for Data Analysis" by Wes McKinney, published by O'Reilly Media
pylada-defects
A computational framework to automate point defect calculations
q-e
Mirror of the Quantum ESPRESSO repository
QC_Tools
This small repository provides functionality for calculating the charge transfer integrals between two molecules.
SciFortran
A library of fortran modules and routines for scientific calculations (*in a way* just like scipy for python)
spinw
SpinW Matlab library for spin wave calculation
supercell
The program allows you to create regular structure supercell from cif file with partial occupancy and/or substitutions.
ts-tbt-sisl-tutorial
Tutorials for the sisl-TBtrans-TranSiesta suite
vasp
New ASE compliant Python interface to VASP
VaspBandUnfolding
a python class for dealing with VASP WAVECAR.
wannier_tools
WannierTools: An open-source software package for novel topological materials. Full documentation: