• DScribe

  • Referenced in 2 articles [sw32471]
  • provides popular feature transformations (”descriptors”) for atomistic materials simulations. DScribe accelerates the application of machine...
  • CP2K

  • Referenced in 8 articles [sw15391]
  • that can perform atomistic simulations of solid state, liquid, molecular, periodic, material, crystal, and biological...
  • ASR

  • Referenced in 1 article [sw38328]
  • source Python framework for working with atomistic materials simulations in an efficient and sustainable...
  • Vegas

  • Referenced in 1 article [sw27549]
  • Vegas: Software package for the atomistic simulation of magnetic materials. We present an open-source ... software package, Vegas, for the atomistic simulation of magnetic materials. Using the classical Heisenberg model...
  • potfit

  • Referenced in 1 article [sw06332]
  • perform large-scale atomistic simulations of materials with physically justified potentials. We describe the fundamental...
  • PERMIX

  • Referenced in 21 articles [sw09519]
  • computational library for multiscale modeling of material failure. We present an open-source software framework ... called PERMIX for multiscale modeling and simulation of fracture in solids. The framework ... fracture, coupling two continuum domains or atomistic domains to continuum domains, respectively. The efficiency...
  • Fidimag

  • Referenced in 2 articles [sw27243]
  • Fidimag - A Finite Difference Atomistic and Micromagnetic Simulation Package. Fidimag is an open-source scientific ... materials at the nano- or micro-scale using either atomistic or finite difference micromagnetic simulations...
  • NanoSCULPT

  • Referenced in 1 article [sw39415]
  • complex realistic configurations for atomistic simulations. Atomistic simulations have now become commonplace in the study ... materials. Increase in computing power in recent years has made large-scale simulations with billions ... even trillions, of atoms a possibility. Most simulations to-date, however, are still performed with ... often required to obtain quantitative information from atomistic simulations, for qualitative studies focusing...
  • SchNetPack

  • Referenced in 4 articles [sw25772]
  • materials. It contains basic building blocks of atomistic neural networks, manages their training and provides ... train these models on molecule and material datasets. Based upon the PyTorch deep learning framework ... SchNetPack provides an interface to the Atomic Simulation Environment in order to make trained models...
  • RLSCODE

  • Referenced in 3 articles [sw12468]
  • monoatomic model solids or real materials based on their atomistic configurations. An efficient algorithmic implementation ... solids. Results of a molecular dynamics computer simulation illustrate how this method can be applied...
  • OptiMic

  • Referenced in 1 article [sw39414]
  • generate optimized polycrystalline microstructures for materials simulations. Polycrystal microstructures, with their distinct physical, chemical, structural ... role in determining the effective properties of materials. Particularly for computational studies, the well-known ... both finite element as well as atomistic simulations. OptiMic allows for both monodispersive grains...
  • REANN

  • Referenced in 1 article [sw40919]
  • energies, forces, dipole moments, and polarizabilities of atomistic systems. This so-called recursively embedded atom ... provided for large scale molecular dynamics simulations. We hope that this open-source toolbox will ... quantum-chemical properties of molecules, reactions, and materials...
  • ANSYS

  • Referenced in 704 articles [sw00044]
  • ANSYS offers a comprehensive software suite that spans...
  • Gmsh

  • Referenced in 765 articles [sw00366]
  • Gmsh is a 3D finite element grid generator...
  • LAPACK

  • Referenced in 1701 articles [sw00503]
  • LAPACK is written in Fortran 90 and provides...
  • Matlab

  • Referenced in 13488 articles [sw00558]
  • MATLAB® is a high-level language and interactive...
  • PARDISO

  • Referenced in 286 articles [sw00679]
  • The package PARDISO is a thread-safe, high...
  • SuperLU

  • Referenced in 194 articles [sw00930]
  • SuperLU is a general purpose library for the...
  • UMFPACK

  • Referenced in 415 articles [sw00989]
  • An ANSI C code for sparse LU factorization...
  • GULP

  • Referenced in 20 articles [sw01459]
  • GULP is a program for performing a variety...