
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 opensource ... software package, Vegas, for the atomistic simulation of magnetic materials. Using the classical Heisenberg model...

potfit
 Referenced in 1 article
[sw06332]
 perform largescale 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 opensource 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 opensource scientific ... materials at the nano or microscale 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 largescale simulations with billions ... even trillions, of atoms a possibility. Most simulations todate, 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 wellknown ... 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 socalled recursively embedded atom ... provided for large scale molecular dynamics simulations. We hope that this opensource toolbox will ... quantumchemical 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 highlevel language and interactive...

PARDISO
 Referenced in 286 articles
[sw00679]
 The package PARDISO is a threadsafe, 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...