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ltalirz / atomistic-software

Tracking citations of atomistic simulation engines

https://atomistic.software

GNU Affero General Public License v3.0

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other lists to check #15

Closed ltalirz closed 3 years ago

ltalirz commented 3 years ago

ltalirz commented 3 years ago

List of quantum chemistry and solid-state physics software

>100 citations in 2020:

"xtb" "grimme"
~~psi4 parrish~~ psi4 sherrill already on the list
firefly Granovsky
hyperchem hypercube
pyscf
qmcpack

20-100 citations in 2020:

mrcc Ganyecz
"priroda" "Laikov"
qsite schrodinger
"ace-molecule"
dacapo dft
"demon2k"
empire margraf
exp-t eliav
pwmat wang
"quantemol-n"
rspt alouani

<20 citations in 2020:

dftk
exabyte.io
hilapw
helfem
freeon challacombe
openatom kale
phase0 azuma nims
pqs pqs-chem
pyquante
rmg "real-space multigrid"
samson samson-connect.net
scigress fqs
spartan wavefun.com
votca-xtp

ltalirz commented 3 years ago

Comparison of software for molecular mechanics modeling

>100 citations in 2020:

desmond schrodinger

20-100 citations in 2020:

maps scienomics
"mdynamix"

<20 citations in 2020:

"orac" procacci

out of scope:

moe "molecular operating environment" (very popular, but many other functions besides simulation engine)

ltalirz commented 3 years ago

sklogwiki & browsing around

>100 citations in 2020:

openmm

20-100 citations in 2020:

questaal
"galamost"

<20 citations in 2020:

abin slavicek
tuckerman piny
imd trebin
macsimus
moldy refson
"moscito" md
"ms2" vrabec
"multipurpose simulation code" snurr
"sagemd"
"smmp" hansmann
medea "materials design"

out of scope:

'deepmd-kit' (needs external simulation engine)
plumed (uses external simulation engine)
i-pi (uses external simulation engine)
yaff (ff test code)

ltalirz commented 3 years ago

All codes with >100 citations in 2020 added in 8cd499ba51cf38fb17d89231ee136427e5c7df31

Will open separate issue for tracking addition of new codes