Yasmina-chine's Stars
materialsproject/pymatgen
Python Materials Genomics (pymatgen) is a robust materials analysis code that defines classes for structures and molecules with support for many electronic structure codes. It powers the Materials Project.
materialsvirtuallab/matgenb
Jupyter notebooks demonstrating the utilization of open-source codes for the study of materials science.
QijingZheng/pyband
band plot using python matplotlib
ttadano/alamode
Ab initio simulator for thermal transport and lattice anharmonicity
orex/supercell
The program allows you to create regular structure supercell from cif file with partial occupancy and/or substitutions.
usnistgov/atomman
Atomistic Manipulation Toolkit
coudertlab/elate
ELATE: Elastic tensor analysis
pekkosk/hotbit
ASE density-functional tight-binding calculator
aestimosolver/aestimo
Aestimo 1D Schrödinger-Poisson Solver
romerogroup/MechElastic
A Python library to calculate elastic properties of materials.
dalcorso/thermo_pw
Thermo_pw is a driver of quantum-ESPRESSO routines for the automatic computation of ab-initio material properties.
TRIQS/dft_tools
Interface to DFT codes
egplar/vasptest
A test suite for the VASP electronic structure code
jochym/Elastic
A module for ASE for elastic constants calculation.
aoterodelaroza/gibbs2
Thermodynamics of solids in the quasiharmonic approximation.
bjmorgan/VASP-Utilities
A collection of command line utilities for manipulating VASP input / outpu
wojdyr/gosam
generator of simple atomistic models
lhalloran/ERTplot
Script to plot 2D electrical resistivity tomography (ERT) data with much more versatility than RES2DINV allows.
K4ys4r/BoltzTraP_Tools
BoltzTraP_Tools is an interface written using Python 2 language. It allows to parse and plot BoltzTraP output DATA
K4ys4r/BoltzGnu
BoltzGnu Contains Gnuplot Scripts which allow to plot BoltzTraP Output Data
MK8J/semiconductor
a place for semiconductor models
kmu/cif2cell
cif2cell compatible with Python 3+
jbuckeridge/sc-fermi
Calculates self-consistent Fermi level given defect formation energies and the density of states.
bjmorgan/parsedoscar
Generates atom and site projected densities of states from a VASP DOSCAR
BinglunYin/vasp_mypatch
danse-inelastic/AbInitio