genijalac11

genijalac11's Stars

• dftd3/simple-dftd3

  reimplementation of the DFT-D3 program

  Language:Fortran5124

• bcamino/CRYSTALpytools

  This repository contains functions to be used with CRYSTAL.

  Language:Jupyter Notebook11

• raman-sc/VASP

  Python program to evaluate off-resonance Raman activity using VASP code as the backend.

  Language:Python15678

• sheyua/LAMMPS-QTB

  Quantum Nuclear Effects in Molecular Dynamics Simulations

  Language:C++4

• mailhexu/TB2J

  a python package for computing magnetic interaction parameters

  Language:Python6729

• abelcarreras/DynaPhoPy

  Phonon anharmonicity analysis from molecular dynamics

  Language:Python11251

• simongravelle/lammps-input-files

  LAMMPS inputs and data files

  22394

• hpc-uk/build-instructions

  Contains build scripts and instructions for software on a variety of UK HPC resources

  Language:Shell7665

• materialsvirtuallab/maml

  Python for Materials Machine Learning, Materials Descriptors, Machine Learning Force Fields, Deep Learning, etc.

  Language:Jupyter Notebook35578

• materialsvirtuallab/mlearn

  Benchmark Suite for Machine Learning Interatomic Potentials for Materials

  Language:Python10527

• lammps/lammps

  Public development project of the LAMMPS MD software package

  Language:C++2.2k1.7k

• WMD-group/MacroDensity

  Python package to analyse electron density & electrostatic potential grids

  Language:Python8344

• ulissigroup/vasp-interactive

  Language:Jupyter Notebook5812

• yuzie007/upho

  Band unfolding for phonons

  Language:Python4822

• flokno/tools.tdep

  Language:Python1412

• tdep-developers/tdep

  The Temperature Dependent Effective Potentials (TDEP) code

  Language:Fortran5220

• crystal-code-tools/CRYSTALpytools

  This repository contains functions to be used with CRYSTAL.

  Language:Python1820

• smutao/PyVibMS

  A PyMOL plugin for visualizing vibrations in molecules and solids

  Language:Python388

• piti-diablotin/qAgate

  Qt interface for agate: https://github.com/piti-diablotin/agate

  Language:C++68

• JMSkelton/ModeMap

  A set of tools for mapping and analysing the potential-energy surfaces along phonon modes.

  Language:Fortran3722

• libAtoms/QUIP

  libAtoms/QUIP molecular dynamics framework: https://libatoms.github.io

  Language:Fortran346122

• Baijianlu/AICON2

  AICON2: A program for calculating transport properties quickly and accurately

  Language:Python1412

• UppASD/UppASD

  The UppASD package is a simulation tool for atomistic spin dynamics and Monte Carlo simulations of Heisenberg spin systems.

  Language:Fortran8039

• tilde-lab/pycrystal

  Utilities for ab initio modeling suite CRYSTAL, developed in Turin University

  Language:Python111

• QEF/want

  Language:Fortran42

• gcmt-group/sod

  Site-Occupation Disorder

  Language:Fortran3524

• spglib/spglib

  C library for finding and handling crystal symmetries

  Language:C278106

• 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.

  Language:Python1.5k850

• henniggroup/MPInterfaces

  Python package that enables high throughput analysis of interfaces(two dimensional materials, hetero-structures, nanoparticles with and without ligands/solvents).

  Language:Python7148

• MaterialsDiscovery/PyChemia

  Python Materials Discovery Framework

  Language:Python7137