lingtikong

lingtikong's Stars

• lammps/lammps

  Public development project of the LAMMPS MD software package

  Language:C++2.2k1171.1k1.7k

• hackingmaterials/matminer

  Data mining for materials science

  Language:HTML48228223194

• sundmanbo/opencalphad

  Open Calphad, thermodynamic calculation code

  Language:Fortran183332977

• romerogroup/pyprocar

  A Python library for electronic structure pre/post-processing

  Language:Python1711812475

• yoshida-lab/XenonPy

  XenonPy is a Python Software for Materials Informatics

  Language:Jupyter Notebook136118659

• giovannipizzi/seekpath

  A module to obtain and visualize k-vector coefficients and obtain band paths in the Brillouin zone of crystal structures

  Language:Python113113945

• fermisurfaces/IFermi

  Fermi surface generation, analysis and visualisation.

  Language:Python8792933

• mcodev31/libmsym

  molecular point group symmetry lib

  Language:C75122632

• njoy/NJOY21

  NJOY for the 21st Century

  Language:CMake72188938

• oekosheri/GB_code

  A grain boundary generation code

  Language:Python5651034

• orlandoacevedo/IL

  Ionic liquid force field parameters (OPLS-2009IL and OPLS-VSIL)

  516328

• MGEdata/SuperalloyDigger

  The functions of superalloyDigger toolkit include batch downloading documents in XML and TXT format from the Elsevier database, locating target sentences from the full text and automatically extracting triple information in the form of <material name, property specifier, value>.

  Language:Python492417

• Asif-Iqbal-Bhatti/High-Entropy-Alloys

  Generate random alloys and compute various properties

  Language:Python452311

• msg-byu/autoGR

  Generating k-point grids with the best folding ratio or fewest irreducible k-points for a given density

  Language:Mathematica36101617

• olivettigroup/table_extractor

  Extracts tables into json format from HTML/XML files

  Language:HTML344423

• wojdyr/gosam

  generator of simple atomistic models

  Language:Python248210

• MikeHeiber/KMC_Lattice

  A lightweight, object-oriented C++ library that contains a general framework for creating custom kinetic Monte Carlo simulation software tools.

  Language:C++193347

• MAteRialMOdelingToolbox/Marmot

  The alpine :mountain_snow: material modeling toolbox Marmot. Documentation: https://materialmodelingtoolbox.github.io/Marmot/

  Language:C++16505

• leelasd/OPLS-AAM

  Implementing OPLS-AA/M Force field in OpenMM from CHARMM formatted parameter files

  Language:Python11227

• fwzheng/phonon_unfolding

  A Fortran90 program for unfolding phonon dispersions

  Language:Fortran10216

• medgbb/pynamic-structure-factor

  python code to calculate inelastic-neutron-scattering dynamic structure factor, S(Q,w), from molecular dynamics trajectories using MPI parallelism over Q-points.

  Language:Python9001

• wsmorgan/phonon-enumeration

  Code for the selection of symmetrically unique structures for use in training models for structures and phonon's.

  Language:Python94434

• jingslaw/ab-crystal-library

  An offline crystal library, which includes about tens of thousand structure calculated by VASP.

  Language:Python5000

• lidaobing/hirshfeld

  Calculate Hirshfeld Charge (Quantum Chemistry)

  Language:C++5441

• MTD-group/phonon_bandplot

  This script would fix the band ordering problem in phonopy-bandplot.

  Language:Python5304

• yasamanjs/ML-assisted-alloy-design-using-wrought-aluminum-alloys

  codes and dataset used in the study "A feasibility study of machine learning-assisted alloy design using wrought aluminum alloys as an example" by Yasaman J. Soofi, Md Asad Rahman, Yijia Gu, Jinling Liu

  Language:Jupyter Notebook411

• pmartinsl/HEAPS

  The High-Entropy Alloys Predicting Software (HEAPS) project, is led by Pablo Martin St Laurence, from the Politechnical University of Catalonia (Spain), in collaboration with members of the Technical University Federico Santa María (Chile).

  Language:MATLAB31

• PrashanthSri/RF-MEAM-LAMMPS-sub-routines

  Test number 1, public repository with limit to who can commit

  3

• Amphiluke/potprox

  Approximation of computed data with empirical pair potentials

  Language:JavaScript1200

• aplowman/csl-search

  A Python code to brute-force search for CSL lattice vectors.

  Language:Python1101