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Atomistix ToolKit 

Car–Parrinello molecular dynamics 

FHI-aims 

Vienna Ab initio Simulation Package 

CP2K 
Atomistix Virtual NanoLab 
CASTEP 
CONQUEST 
DMol3 
DP code 
FLEUR 
PARSEC 
List of quantum chemistry and solid-state physics software 
SIESTA (computer program) 
WIEN2k 
BigDFT 
Biskit
ABINIT
Amsterdam Density Functional
ONETEP
GYRO
CASINO
List of computer-assisted organic synthesis software
EXC code
FDMNES
NanoLanguage
Qbox
Scigress
Spinach (software)
YAMBO code
PyCBC
EGS (program)
Geant4
HippoDraw
Physics Analysis Workstation
Pwpaw
ROOT
Elmer FEM solver
FreeFem++
MoFEM JosePH
Advanced Simulation Library
Ascalaph Designer
JOELib
OctaDist
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