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amber_pmd_input

ase-espresso

ase interface for Quantum Espresso

ase_vasp_bandstructure

Python script incoporating ASE libraries. Take an initial crystal structure and perform the steps outilined in http://cms.mpi.univie.ac.at/wiki/index.php/Si_bandstructure to get a band plot.

atomate

atomate is a powerful software for computational materials science and contains pre-built workflows.

awesome-materials-informatics

Curated list of known efforts in materials informatics

bandstructureplots

Band structure plots using pymatgen and a rgb scale to look at atomic or orbital contributions.

bgy3d

Statistical models of liquids

ccp1gui

Unauthoritative Git repo "rescued" from Sourceforge in July 2014

check-field

check the soccer field information in Munich Olympiazentrum

data-science-from-scratch

code for Data Science From Scratch book

dft-book

A book on modeling materials using VASP, ase and jasp

dynsf

Automatically exported from code.google.com/p/dynsf

examples

Fortran and Python examples to accompany the book "Computer Simulation of Liquids" by Michael P. Allen and Dominic J. Tildesley (2nd edition, Oxford University Press, 2017). Use the "Clone or download" button, or follow the "...releases" link below.

fks

前端技能汇总 Frontend Knowledge Structure

lammps

Public development project of the LAMMPS MD software package

matgenb

Jupyter notebooks demonstrating the utilization of open-source codes for the study of materials science.

mobley09

See Mobley et al., J. Chem. Theory Comput., 2009, 5 (2), pp 350–358, http://dx.doi.org/10.1021/ct800409d

mpworks

merges pymatgen, custodian, and FireWorks into a custom workflow for Materials Project

n2p2

NeuralNetworkPotentialPackage

paragauss-gpl

ParaGauss GPL, V3.2.1+

pimaimcagecf

Extract cage correlation functions from PIMAIM

plumed2

Development version of plumed 2

ppfit

potential fitting stuff

pymatgen

Python Materials Genomics (pymatgen) is a robust materials analysis code that defines core object representations for structures and molecules with support for many electronic structure codes. It is currently the core analysis code powering the Materials Project.

pymol-cp2k-qmmm

PyMol script to generate/load part of the &QMMM section of CP2K input

q-e

ESM-RISM version of Quantum ESPRESSO

qm_tools

quantum-espresso

Personal fork of [Quantum Espresso](http://www.quantum-espresso.org/)

snap

Repository for SNAP model development

starter-hugo-research-group