Chemistry - A European Journal,
Journal Year:
2024,
Volume and Issue:
30(60)
Published: Aug. 7, 2024
Atomistic
modeling
can
provide
valuable
insights
into
the
design
of
novel
heterogeneous
catalysts
as
needed
nowadays
in
areas
of,
e.
g.,
chemistry,
materials
science,
and
biology.
Classical
force
fields
ab
initio
calculations
have
been
widely
adopted
molecular
simulations.
However,
these
methods
usually
suffer
from
drawbacks
either
low
accuracy
or
high
cost.
Recently,
development
machine
learning
interatomic
potentials
(MLIPs)
has
become
more
popular
they
tackle
problems
question
deliver
rather
accurate
results
at
significantly
lower
computational
In
this
review,
atomistic
catalytic
systems
with
aid
MLIPs
is
discussed,
showcasing
recently
developed
MLIP
models
selected
applications
for
systems.
We
also
highlight
best
practices
challenges
give
an
outlook
future
works
on
field
catalysis.
Journal of Chemical Theory and Computation,
Journal Year:
2024,
Volume and Issue:
20(3), P. 1193 - 1213
Published: Jan. 25, 2024
Machine
learning
(ML)
is
increasingly
becoming
a
common
tool
in
computational
chemistry.
At
the
same
time,
rapid
development
of
ML
methods
requires
flexible
software
framework
for
designing
custom
workflows.
MLatom
3
program
package
designed
to
leverage
power
enhance
typical
chemistry
simulations
and
create
complex
This
open-source
provides
plenty
choice
users
who
can
run
with
command-line
options,
input
files,
or
scripts
using
as
Python
package,
both
on
their
computers
online
XACS
cloud
computing
service
at
XACScloud.com.
Computational
chemists
calculate
energies
thermochemical
properties,
optimize
geometries,
molecular
quantum
dynamics,
simulate
(ro)vibrational,
one-photon
UV/vis
absorption,
two-photon
absorption
spectra
ML,
mechanical,
combined
models.
The
choose
from
an
extensive
library
containing
pretrained
models
mechanical
approximations
such
AIQM1
approaching
coupled-cluster
accuracy.
developers
build
own
various
algorithms.
great
flexibility
largely
due
use
interfaces
many
state-of-the-art
packages
libraries.
Science,
Journal Year:
2024,
Volume and Issue:
386(6726)
Published: Oct. 24, 2024
The
molecular
structure
of
water
is
dynamic,
with
intermolecular
hydrogen
(H)
bond
interactions
being
modified
by
both
electronic
charge
transfer
and
nuclear
quantum
effects
(NQEs).
Electronic
NQEs
potentially
change
under
acidic
or
basic
conditions,
but
such
details
have
not
been
measured.
In
this
work,
we
developed
correlated
vibrational
spectroscopy,
a
symmetry-based
method
that
separates
interacting
from
noninteracting
molecules
in
self-
cross-correlation
spectra,
giving
access
to
previously
inaccessible
information.
We
found
hydroxide
(OH
−
)
donated
~8%
more
negative
the
H
network
water,
hydronium
(H
3
O
+
accepted
~4%
less
water.
Deuterium
oxide
(D
2
O)
had
~9%
bonds
compared
O),
solutions
displayed
dominant
than
ones.
npj Computational Materials,
Journal Year:
2024,
Volume and Issue:
10(1)
Published: Dec. 19, 2024
The
rapid
advancements
in
artificial
intelligence
(AI)
are
catalyzing
transformative
changes
atomic
modeling,
simulation,
and
design.
AI-driven
potential
energy
models
have
demonstrated
the
capability
to
conduct
large-scale,
long-duration
simulations
with
accuracy
of
ab
initio
electronic
structure
methods.
However,
model
generation
process
remains
a
bottleneck
for
large-scale
applications.
We
propose
shift
towards
model-centric
ecosystem,
wherein
large
(LAM),
pre-trained
across
multiple
disciplines,
can
be
efficiently
fine-tuned
distilled
various
downstream
tasks,
thereby
establishing
new
framework
molecular
modeling.
In
this
study,
we
introduce
DPA-2
architecture
as
prototype
LAMs.
Pre-trained
on
diverse
array
chemical
materials
systems
using
multi-task
approach,
demonstrates
superior
generalization
capabilities
tasks
compared
traditional
single-task
pre-training
fine-tuning
methodologies.
Our
approach
sets
stage
development
broad
application
LAMs
simulation
research.
Chemical Science,
Journal Year:
2025,
Volume and Issue:
unknown
Published: Jan. 1, 2025
We
present
a
comprehensive
analysis
of
the
capabilities
modern
machine
learning
force
fields
to
simulate
long-term
molecular
dynamics
at
near-ambient
conditions
for
molecules,
molecule-surface
interfaces,
and
materials
within
TEA
Challenge
2023.
Nature Communications,
Journal Year:
2025,
Volume and Issue:
16(1)
Published: March 28, 2025
Abstract
Conventional
cement-based
materials
are
faced
with
significant
challenges,
including
large
carbon
emissions,
high
density,
and
quasi-brittleness.
Here,
inspired
by
hierarchical
porous
structures
existing
in
nature,
we
develop
a
low
carbon,
lightweight,
strong
tough
material
(LLST),
which
is
obtained
rapid
gelation
of
hydrogel
as
skeleton
subsequent
deposition
cement
hydrates
skin.
As
result,
the
LLST
exhibits
structure
consisting
sponge-like
micropores
(1
~
50
μm)
nanopores
(5
100
nm),
without
detrimental
macropores
that
compromise
light
weight,
strength,
toughness.
Compared
normal
paste,
displays
54%
reduction
145%
1365%
improvement
specific
compressive
strength
fracture
energy,
only
51%
emission.
These
properties
further
investigated
machine
learning
force
field
molecular
dynamics
along
well-tempered
metadynamics
simulations,
indicating
chemical
bonding
generated
at
atomic
level
between
functional
groups
Ca
ion
released
from
hydration.
findings
not
demonstrate
strategy
for
developing
lightweight
building
low-carbon
emission
remarkable
mechanical
properties,
but
also
provide
valuable
insights
realizing
coexistence
toughness
tailoring
pore
structure.
Chemical Reviews,
Journal Year:
2023,
Volume and Issue:
124(1), P. 1 - 26
Published: Dec. 20, 2023
From
the
stability
of
colloidal
suspensions
to
charging
electrodes,
electric
double
layers
play
a
pivotal
role
in
aqueous
systems.
The
interactions
between
interfaces,
water
molecules,
ions
and
other
solutes
making
up
electrical
layer
span
length
scales
from
Ångströms
micrometers
are
notoriously
complex.
Therefore,
explaining
experimental
observations
terms
layer's
molecular
structure
has
been
long-standing
challenge
physical
chemistry,
yet
recent
advances
simulations
techniques
computational
power
have
led
tremendous
progress.
In
particular,
past
decades
seen
development
multiscale
theoretical
framework
based
on
combination
quantum
density
functional
theory,
force-field
continuum
theory.
this
Review,
we
discuss
these
developments
make
quantitative
comparisons
results
from,
among
techniques,
sum-frequency
generation,
atomic-force
microscopy,
electrokinetics.
Starting
vapor/water
interface,
treat
range
qualitatively
different
types
surfaces,
varying
soft
solid,
hydrophilic
hydrophobic,
charged
uncharged.
Journal of Chemical Theory and Computation,
Journal Year:
2024,
Volume and Issue:
20(10), P. 4076 - 4087
Published: May 14, 2024
Achieving
a
balance
between
computational
speed,
prediction
accuracy,
and
universal
applicability
in
molecular
simulations
has
been
persistent
challenge.
This
paper
presents
substantial
advancements
TorchMD-Net
software,
pivotal
step
forward
the
shift
from
conventional
force
fields
to
neural
network-based
potentials.
The
evolution
of
into
more
comprehensive
versatile
framework
is
highlighted,
incorporating
cutting-edge
architectures
such
as
TensorNet.
transformation
achieved
through
modular
design
approach,
encouraging
customized
applications
within
scientific
community.
most
notable
enhancement
significant
improvement
efficiency,
achieving
very
remarkable
acceleration
computation
energy
forces
for
TensorNet
models,
with
performance
gains
ranging
2×
10×
over
previous,
nonoptimized,
iterations.
Other
enhancements
include
highly
optimized
neighbor
search
algorithms
that
support
periodic
boundary
conditions
smooth
integration
existing
dynamics
frameworks.
Additionally,
updated
version
introduces
capability
integrate
physical
priors,
further
enriching
its
application
spectrum
utility
research.
software
available
at
https://github.com/torchmd/torchmd-net.
Chemistry of Materials,
Journal Year:
2024,
Volume and Issue:
36(3), P. 1482 - 1496
Published: Feb. 5, 2024
Lithium
ortho-thiophosphate
(Li3PS4)
has
emerged
as
a
promising
candidate
for
solid-state
electrolyte
batteries,
thanks
to
its
highly
conductive
phases,
cheap
components,
and
large
electrochemical
stability
range.
Nonetheless,
the
microscopic
mechanisms
of
Li-ion
transport
in
Li3PS4
are
far
from
being
fully
understood,
role
PS4
dynamics
charge
still
controversial.
In
this
work,
we
build
machine
learning
potentials
targeting
state-of-the-art
DFT
references
(PBEsol,
r2SCAN,
PBE0)
tackle
problem
all
known
phases
(α,
β,
γ),
system
sizes
time
scales.
We
discuss
physical
origin
observed
superionic
behavior
Li3PS4:
activation
flipping
drives
structural
transition
phase,
characterized
by
an
increase
Li-site
availability
drastic
reduction
energy
diffusion.
also
rule
out
any
paddle-wheel
effects
tetrahedra
phases─previously
claimed
enhance
diffusion─due
orders-of-magnitude
difference
between
rate
flips
hops
at
temperatures
below
melting.
finally
elucidate
interionic
dynamical
correlations
transport,
highlighting
failure
Nernst–Einstein
approximation
estimate
electrical
conductivity.
Our
results
show
strong
dependence
on
target
reference,
with
PBE0
yielding
best
quantitative
agreement
experimental
measurements
not
only
electronic
band
gap
but
conductivity
β-
α-Li3PS4.
Advanced Materials,
Journal Year:
2024,
Volume and Issue:
36(30)
Published: May 25, 2024
Abstract
Computational
chemistry
is
an
indispensable
tool
for
understanding
molecules
and
predicting
chemical
properties.
However,
traditional
computational
methods
face
significant
challenges
due
to
the
difficulty
of
solving
Schrödinger
equations
increasing
cost
with
size
molecular
system.
In
response,
there
has
been
a
surge
interest
in
leveraging
artificial
intelligence
(AI)
machine
learning
(ML)
techniques
silico
experiments.
Integrating
AI
ML
into
increases
scalability
speed
exploration
space.
remain,
particularly
regarding
reproducibility
transferability
models.
This
review
highlights
evolution
from,
complementing,
or
replacing
energy
property
predictions.
Starting
from
models
trained
entirely
on
numerical
data,
journey
set
forth
toward
ideal
model
incorporating
physical
laws
quantum
mechanics.
paper
also
reviews
existing
their
intertwining,
outlines
roadmap
future
research,
identifies
areas
improvement
innovation.
Ultimately,
goal
develop
architectures
capable
accurate
transferable
solutions
equation,
thereby
revolutionizing
experiments
within
materials
science.