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7/24/18 .13-0, Large-scale Atomic Simulation with neural network Potential ĴċÜą!'ĩLJdžĂŴŏàąƾW ((( 2 LASP ƃƅ3 http://www.lasphub.com http://homepage.fudan.edu.cn/fdzpliu/lasp/ ŰLj ssh [email protected]
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Page 1: 4. _ Bm Î M g p j 3. p 2 M g p jrcõ 7/24/18.1 3-0, Large-scale Atomic Simulation with neural network Potential 4 Ü !' ) Ç Æ t Oà ¾W ( ((2 LASP 3 Rotation-invariant Symm func

7/24/18

.1 3-0, Large-scale Atomic Simulation with neural network Potential

( ( ( 2

LASP

http://www.lasphub.com

http://homepage.fudan.edu.cn/fdzpliu/lasp/

[email protected]

Page 2: 4. _ Bm Î M g p j 3. p 2 M g p jrcõ 7/24/18.1 3-0, Large-scale Atomic Simulation with neural network Potential 4 Ü !' ) Ç Æ t Oà ¾W ( ((2 LASP 3 Rotation-invariant Symm func

7/24/18

.1 3-0, Large-scale Atomic Simulation with neural network Potential

( ( ( 2

LASP 1

1.

2. LASP r

3.

4. VASP U

5.

Page 3: 4. _ Bm Î M g p j 3. p 2 M g p jrcõ 7/24/18.1 3-0, Large-scale Atomic Simulation with neural network Potential 4 Ü !' ) Ç Æ t Oà ¾W ( ((2 LASP 3 Rotation-invariant Symm func

7/24/18

.1 3-0, Large-scale Atomic Simulation with neural network Potential

( ( ( 2

LASP.1 3-0, Large-scale Atomic Simulation with neural network Potential

1.

r

×

1

Page 4: 4. _ Bm Î M g p j 3. p 2 M g p jrcõ 7/24/18.1 3-0, Large-scale Atomic Simulation with neural network Potential 4 Ü !' ) Ç Æ t Oà ¾W ( ((2 LASP 3 Rotation-invariant Symm func

7/24/18

.1 3-0, Large-scale Atomic Simulation with neural network Potential

( ( ( 2

LASP.1 3-0, Large-scale Atomic Simulation with neural network Potential

1.

SIESTA VASP

LAMMPS DFT-D3

H

…… NVE NVT NPT

CP2K Gaussian

1

Page 5: 4. _ Bm Î M g p j 3. p 2 M g p jrcõ 7/24/18.1 3-0, Large-scale Atomic Simulation with neural network Potential 4 Ü !' ) Ç Æ t Oà ¾W ( ((2 LASP 3 Rotation-invariant Symm func

7/24/18

.1 3-0, Large-scale Atomic Simulation with neural network Potential

( ( ( 2

LASP.1 3-0, Large-scale Atomic Simulation with neural network Potential

Ø ”lasp.in“ potential8 v

( NN vasp siesta lammps d3 gaussian cp2k )( potential NN vasp siesta)

Ø ”lasp.in“ explore_type8v e

(npt nvt nve sswØ SSWv RUN_TYPE8v SSW

u RUN_TYPE=1 ”

u RUN_TYPE=2 ”

u RUN_TYPE=5 ”

u RUN_TYPE=11 ”

u RUN_TYPE=12 ”

u RUN_TYPE=15 ”

2. LASP r

1

Page 6: 4. _ Bm Î M g p j 3. p 2 M g p jrcõ 7/24/18.1 3-0, Large-scale Atomic Simulation with neural network Potential 4 Ü !' ) Ç Æ t Oà ¾W ( ((2 LASP 3 Rotation-invariant Symm func

7/24/18

.1 3-0, Large-scale Atomic Simulation with neural network Potential

( ( ( 2

LASP.1 3-0, Large-scale Atomic Simulation with neural network Potential

2. LASP r

、

Ø lasp.in input

Ø lasp.str input.arc

= r

NN

VASP INCAR POTCAR KPOINTS (POSCAR lasp.str

Gaussian gaussian.inp.pre=gaussian.inp.after

allkey.log=lasp.out=arc =

1

Page 7: 4. _ Bm Î M g p j 3. p 2 M g p jrcõ 7/24/18.1 3-0, Large-scale Atomic Simulation with neural network Potential 4 Ü !' ) Ç Æ t Oà ¾W ( ((2 LASP 3 Rotation-invariant Symm func

7/24/18

.1 3-0, Large-scale Atomic Simulation with neural network Potential

( ( ( 2

LASP.1 3-0, Large-scale Atomic Simulation with neural network Potential

2. LASP r

rexample (lasp.in)

=

1

Page 8: 4. _ Bm Î M g p j 3. p 2 M g p jrcõ 7/24/18.1 3-0, Large-scale Atomic Simulation with neural network Potential 4 Ü !' ) Ç Æ t Oà ¾W ( ((2 LASP 3 Rotation-invariant Symm func

7/24/18

.1 3-0, Large-scale Atomic Simulation with neural network Potential

( ( ( 2

LASP.1 3-0, Large-scale Atomic Simulation with neural network Potential

2. LASP r

rexample (lasp.str)

Ø Material Studio

Ø

l PBC a b c α β γl Element name x y z

1

Page 9: 4. _ Bm Î M g p j 3. p 2 M g p jrcõ 7/24/18.1 3-0, Large-scale Atomic Simulation with neural network Potential 4 Ü !' ) Ç Æ t Oà ¾W ( ((2 LASP 3 Rotation-invariant Symm func

7/24/18

.1 3-0, Large-scale Atomic Simulation with neural network Potential

( ( ( 2

LASP.1 3-0, Large-scale Atomic Simulation with neural network Potential

2. LASP r

example(lasp.out,all.arc,allstr.arc,allfor.arc,allkey.log)

1

Page 10: 4. _ Bm Î M g p j 3. p 2 M g p jrcõ 7/24/18.1 3-0, Large-scale Atomic Simulation with neural network Potential 4 Ü !' ) Ç Æ t Oà ¾W ( ((2 LASP 3 Rotation-invariant Symm func

7/24/18

.1 3-0, Large-scale Atomic Simulation with neural network Potential

( ( ( 2

LASP.1 3-0, Large-scale Atomic Simulation with neural network Potential

2. LASP r

example(lasp.out,all.arc,allstr.arc,allfor.arc,allkey.log)

all.arc: MS

1

Page 11: 4. _ Bm Î M g p j 3. p 2 M g p jrcõ 7/24/18.1 3-0, Large-scale Atomic Simulation with neural network Potential 4 Ü !' ) Ç Æ t Oà ¾W ( ((2 LASP 3 Rotation-invariant Symm func

7/24/18

.1 3-0, Large-scale Atomic Simulation with neural network Potential

( ( ( 2

LASP.1 3-0, Large-scale Atomic Simulation with neural network Potential

3.

Ø NN FULL = = 、

Ø NSLV = VASP 、 vasp

xxx/Libraries/1.vasplib/genso.sh)

Ø INTER = 、 。 =

(xxx/Libraries/1.vasplib/genlib.sh)

��

(xxx/Src/makefile)

echo $MKLROOT /home7/intel/compilers_and_libraries_2018.2.199/linux/mkl

1

Page 12: 4. _ Bm Î M g p j 3. p 2 M g p jrcõ 7/24/18.1 3-0, Large-scale Atomic Simulation with neural network Potential 4 Ü !' ) Ç Æ t Oà ¾W ( ((2 LASP 3 Rotation-invariant Symm func

7/24/18

.1 3-0, Large-scale Atomic Simulation with neural network Potential

( ( ( 2

LASP.1 3-0, Large-scale Atomic Simulation with neural network Potential

3. 1.vasplib

echo $MKLROOT

1

Page 13: 4. _ Bm Î M g p j 3. p 2 M g p jrcõ 7/24/18.1 3-0, Large-scale Atomic Simulation with neural network Potential 4 Ü !' ) Ç Æ t Oà ¾W ( ((2 LASP 3 Rotation-invariant Symm func

7/24/18

.1 3-0, Large-scale Atomic Simulation with neural network Potential

( ( ( 2

LASP.1 3-0, Large-scale Atomic Simulation with neural network Potential

3. INTERFACE version

version.shversion.preversion.f90

Readkey.F90 v

otherpes_init.F90otherpot.F90

othermove.F90

module_pes.F90 v

Makefile v

1

Page 14: 4. _ Bm Î M g p j 3. p 2 M g p jrcõ 7/24/18.1 3-0, Large-scale Atomic Simulation with neural network Potential 4 Ü !' ) Ç Æ t Oà ¾W ( ((2 LASP 3 Rotation-invariant Symm func

7/24/18

.1 3-0, Large-scale Atomic Simulation with neural network Potential

( ( ( 2

LASP.1 3-0, Large-scale Atomic Simulation with neural network Potential

3. INTERFACE versionRead_key.F90 module_pes.F90

get_intget_realget_string Lget_logicalget_int_arrayget_logical_arrayget_real_arrayget_string_array Lget_block Block

1

Page 15: 4. _ Bm Î M g p j 3. p 2 M g p jrcõ 7/24/18.1 3-0, Large-scale Atomic Simulation with neural network Potential 4 Ü !' ) Ç Æ t Oà ¾W ( ((2 LASP 3 Rotation-invariant Symm func

7/24/18

.1 3-0, Large-scale Atomic Simulation with neural network Potential

( ( ( 2

LASP.1 3-0, Large-scale Atomic Simulation with neural network Potential

15

3. INTERFACE versionRead_key.F90 module_pes.F90

1

Page 16: 4. _ Bm Î M g p j 3. p 2 M g p jrcõ 7/24/18.1 3-0, Large-scale Atomic Simulation with neural network Potential 4 Ü !' ) Ç Æ t Oà ¾W ( ((2 LASP 3 Rotation-invariant Symm func

7/24/18

.1 3-0, Large-scale Atomic Simulation with neural network Potential

( ( ( 2

LASP.1 3-0, Large-scale Atomic Simulation with neural network Potential

16

3. INTERFACE versionOtherpes_init.F90

1

Page 17: 4. _ Bm Î M g p j 3. p 2 M g p jrcõ 7/24/18.1 3-0, Large-scale Atomic Simulation with neural network Potential 4 Ü !' ) Ç Æ t Oà ¾W ( ((2 LASP 3 Rotation-invariant Symm func

7/24/18

.1 3-0, Large-scale Atomic Simulation with neural network Potential

( ( ( 2

LASP.1 3-0, Large-scale Atomic Simulation with neural network Potential

17

3. INTERFACE version

Other_pot.F90

” (3,3) (3,n)

)#)

r = =”= =

1

Page 18: 4. _ Bm Î M g p j 3. p 2 M g p jrcõ 7/24/18.1 3-0, Large-scale Atomic Simulation with neural network Potential 4 Ü !' ) Ç Æ t Oà ¾W ( ((2 LASP 3 Rotation-invariant Symm func

7/24/18

.1 3-0, Large-scale Atomic Simulation with neural network Potential

( ( ( 2

LASP.1 3-0, Large-scale Atomic Simulation with neural network Potential

18

3. INTERFACE version

Othermove.F90

+

converge=.true.

1

Page 19: 4. _ Bm Î M g p j 3. p 2 M g p jrcõ 7/24/18.1 3-0, Large-scale Atomic Simulation with neural network Potential 4 Ü !' ) Ç Æ t Oà ¾W ( ((2 LASP 3 Rotation-invariant Symm func

7/24/18

.1 3-0, Large-scale Atomic Simulation with neural network Potential

( ( ( 2

LASP.1 3-0, Large-scale Atomic Simulation with neural network Potential

19

3. INTERFACE versionMakefile

MKLROOTmkllibFuncObj

1

Page 20: 4. _ Bm Î M g p j 3. p 2 M g p jrcõ 7/24/18.1 3-0, Large-scale Atomic Simulation with neural network Potential 4 Ü !' ) Ç Æ t Oà ¾W ( ((2 LASP 3 Rotation-invariant Symm func

7/24/18

.1 3-0, Large-scale Atomic Simulation with neural network Potential

( ( ( 2

LASP.1 3-0, Large-scale Atomic Simulation with neural network Potential

20

4. VASP U

1 INCARIBRION = 22ISYM = 0NSW = 2000000ISIF = 3

2 ” 、 reset VASP

1

Page 21: 4. _ Bm Î M g p j 3. p 2 M g p jrcõ 7/24/18.1 3-0, Large-scale Atomic Simulation with neural network Potential 4 Ü !' ) Ç Æ t Oà ¾W ( ((2 LASP 3 Rotation-invariant Symm func

7/24/18

.1 3-0, Large-scale Atomic Simulation with neural network Potential

( ( ( 2

LASP.1 3-0, Large-scale Atomic Simulation with neural network Potential

21

4. VASP U

3 siesta.fdf

r

MD.TypeOfRun Forces

DivideAndConquer False

INPUT_DEBUG p lasp.str

4 Gaussian

L lasp=

1

Page 22: 4. _ Bm Î M g p j 3. p 2 M g p jrcõ 7/24/18.1 3-0, Large-scale Atomic Simulation with neural network Potential 4 Ü !' ) Ç Æ t Oà ¾W ( ((2 LASP 3 Rotation-invariant Symm func

7/24/18

.1 3-0, Large-scale Atomic Simulation with neural network Potential

( ( ( 2

LASP.1 3-0, Large-scale Atomic Simulation with neural network Potential

22

5.

Ø

Ø r

Ø

1

Page 23: 4. _ Bm Î M g p j 3. p 2 M g p jrcõ 7/24/18.1 3-0, Large-scale Atomic Simulation with neural network Potential 4 Ü !' ) Ç Æ t Oà ¾W ( ((2 LASP 3 Rotation-invariant Symm func

7/24/18

.1 3-0, Large-scale Atomic Simulation with neural network Potential

( ( ( 2

LASP

http://homepage.fudan.edu.cn/fdzpliu/publication/

1.2.3. LASP NN4. NN S

5. NN

2

Page 24: 4. _ Bm Î M g p j 3. p 2 M g p jrcõ 7/24/18.1 3-0, Large-scale Atomic Simulation with neural network Potential 4 Ü !' ) Ç Æ t Oà ¾W ( ((2 LASP 3 Rotation-invariant Symm func

7/24/18

.1 3-0, Large-scale Atomic Simulation with neural network Potential

( ( ( 2

LASP 2

•••

����PES��

CO

H2Catalyst

����

����

v

������

Page 25: 4. _ Bm Î M g p j 3. p 2 M g p jrcõ 7/24/18.1 3-0, Large-scale Atomic Simulation with neural network Potential 4 Ü !' ) Ç Æ t Oà ¾W ( ((2 LASP 3 Rotation-invariant Symm func

7/24/18

.1 3-0, Large-scale Atomic Simulation with neural network Potential

( ( ( 2

LASP

J.BehlerandM.Parrinello,Phys.Rev.Lett.,2007,98,146401.

High-DimensionalNN(HDNN)

1. “

2.

4.

3. p

2

Page 26: 4. _ Bm Î M g p j 3. p 2 M g p jrcõ 7/24/18.1 3-0, Large-scale Atomic Simulation with neural network Potential 4 Ü !' ) Ç Æ t Oà ¾W ( ((2 LASP 3 Rotation-invariant Symm func

7/24/18

.1 3-0, Large-scale Atomic Simulation with neural network Potential

( ( ( 2

LASP

Rotation-invariantSymmfunc

Behler

Radial function---Gauss

Angular function---

Cutoff function--- tan3h

=

2

Page 27: 4. _ Bm Î M g p j 3. p 2 M g p jrcõ 7/24/18.1 3-0, Large-scale Atomic Simulation with neural network Potential 4 Ü !' ) Ç Æ t Oà ¾W ( ((2 LASP 3 Rotation-invariant Symm func

7/24/18

.1 3-0, Large-scale Atomic Simulation with neural network Potential

( ( ( 2

LASP

LASP

Radial function--- Power

Angular function---

Cutoff function--- tan3h

= =

2

Page 28: 4. _ Bm Î M g p j 3. p 2 M g p jrcõ 7/24/18.1 3-0, Large-scale Atomic Simulation with neural network Potential 4 Ü !' ) Ç Æ t Oà ¾W ( ((2 LASP 3 Rotation-invariant Symm func

7/24/18

.1 3-0, Large-scale Atomic Simulation with neural network Potential

( ( ( 2

LASP

LASP NN

2

Page 29: 4. _ Bm Î M g p j 3. p 2 M g p jrcõ 7/24/18.1 3-0, Large-scale Atomic Simulation with neural network Potential 4 Ü !' ) Ç Æ t Oà ¾W ( ((2 LASP 3 Rotation-invariant Symm func

7/24/18

.1 3-0, Large-scale Atomic Simulation with neural network Potential

( ( ( 2

LASP

LASP NN

(a) Speed-up comparison of a 28-atom Boron crystal between NN and DFT using Plane wave basis set (PW DFT). The x axis is the logarithm of time in the unit of seconds. The inset shows the structure of the lattice. (b) Speed-up of Boron crystals on 560 cores. The x axis ($%) is the number of processors and the y axis is the speed-up.

2

Page 30: 4. _ Bm Î M g p j 3. p 2 M g p jrcõ 7/24/18.1 3-0, Large-scale Atomic Simulation with neural network Potential 4 Ü !' ) Ç Æ t Oà ¾W ( ((2 LASP 3 Rotation-invariant Symm func

7/24/18

.1 3-0, Large-scale Atomic Simulation with neural network Potential

( ( ( 2

LASPSSW + NN == NN

1. VASP DFT + PBE +U

2. SSWMD

3. = SSW•• DFT

RMS

2

Page 31: 4. _ Bm Î M g p j 3. p 2 M g p jrcõ 7/24/18.1 3-0, Large-scale Atomic Simulation with neural network Potential 4 Ü !' ) Ç Æ t Oà ¾W ( ((2 LASP 3 Rotation-invariant Symm func

7/24/18

.1 3-0, Large-scale Atomic Simulation with neural network Potential

( ( ( 2

LASP

http://homepage.fudan.edu.cn/fdzpliu/publication/

1.2.3. LASP NN4. NN S

5. NN

2

Page 32: 4. _ Bm Î M g p j 3. p 2 M g p jrcõ 7/24/18.1 3-0, Large-scale Atomic Simulation with neural network Potential 4 Ü !' ) Ç Æ t Oà ¾W ( ((2 LASP 3 Rotation-invariant Symm func

7/24/18

.1 3-0, Large-scale Atomic Simulation with neural network Potential

( ( ( 2

LASP

release_AB(_x).pot

A B:p

X: (

1. TIO2= Ti2O3= Ti

2. =

1.v 、 DFT =

2. = 、

2

Page 33: 4. _ Bm Î M g p j 3. p 2 M g p jrcõ 7/24/18.1 3-0, Large-scale Atomic Simulation with neural network Potential 4 Ü !' ) Ç Æ t Oà ¾W ( ((2 LASP 3 Rotation-invariant Symm func

7/24/18

.1 3-0, Large-scale Atomic Simulation with neural network Potential

( ( ( 2

LASP

NN

RMS

147-50-50-1

=NN “

2

Page 34: 4. _ Bm Î M g p j 3. p 2 M g p jrcõ 7/24/18.1 3-0, Large-scale Atomic Simulation with neural network Potential 4 Ü !' ) Ç Æ t Oà ¾W ( ((2 LASP 3 Rotation-invariant Symm func

7/24/18

.1 3-0, Large-scale Atomic Simulation with neural network Potential

( ( ( 2

LASP 2

min Scale ---- max Scale

Page 35: 4. _ Bm Î M g p j 3. p 2 M g p jrcõ 7/24/18.1 3-0, Large-scale Atomic Simulation with neural network Potential 4 Ü !' ) Ç Æ t Oà ¾W ( ((2 LASP 3 Rotation-invariant Symm func

7/24/18

.1 3-0, Large-scale Atomic Simulation with neural network Potential

( ( ( 2

LASP

1.2.3. LASP NN4. NN S

5. NN

2

Page 36: 4. _ Bm Î M g p j 3. p 2 M g p jrcõ 7/24/18.1 3-0, Large-scale Atomic Simulation with neural network Potential 4 Ü !' ) Ç Æ t Oà ¾W ( ((2 LASP 3 Rotation-invariant Symm func

7/24/18

.1 3-0, Large-scale Atomic Simulation with neural network Potential

( ( ( 2

LASP 2

LASPExampleswww.lasphub.com

p

LASP r lasp.in( input

NN v

potentialNN

PrintChg 0 0/1 debug=ExSymR 5 5

Page 37: 4. _ Bm Î M g p j 3. p 2 M g p jrcõ 7/24/18.1 3-0, Large-scale Atomic Simulation with neural network Potential 4 Ü !' ) Ç Æ t Oà ¾W ( ((2 LASP 3 Rotation-invariant Symm func

7/24/18

.1 3-0, Large-scale Atomic Simulation with neural network Potential

( ( ( 2

LASPLASP lasp.outNN lasp.out

Badstr.arc

LASP

NN 8 arc

1.

2. SSW.Safe_hardcurv150.0000

ExSymR 5

3. “NN

Page 38: 4. _ Bm Î M g p j 3. p 2 M g p jrcõ 7/24/18.1 3-0, Large-scale Atomic Simulation with neural network Potential 4 Ü !' ) Ç Æ t Oà ¾W ( ((2 LASP 3 Rotation-invariant Symm func

7/24/18

.1 3-0, Large-scale Atomic Simulation with neural network Potential

( ( ( 2

LASP

http://homepage.fudan.edu.cn/fdzpliu/publication/

1.2.3. LASP NN4. NN S

5. NN

2

Page 39: 4. _ Bm Î M g p j 3. p 2 M g p jrcõ 7/24/18.1 3-0, Large-scale Atomic Simulation with neural network Potential 4 Ü !' ) Ç Æ t Oà ¾W ( ((2 LASP 3 Rotation-invariant Symm func

7/24/18

.1 3-0, Large-scale Atomic Simulation with neural network Potential

( ( ( 2

LASP

1. NN

=

2. NN VASP DFT/PBED3 vdW

“30 = ==、

= “

MD

Page 40: 4. _ Bm Î M g p j 3. p 2 M g p jrcõ 7/24/18.1 3-0, Large-scale Atomic Simulation with neural network Potential 4 Ü !' ) Ç Æ t Oà ¾W ( ((2 LASP 3 Rotation-invariant Symm func

7/24/18

.1 3-0, Large-scale Atomic Simulation with neural network Potential

( ( ( 2

LASP

3. NN / PES =

MD

biased MD=metadynamics=MC=

4. NN NN= NN

=

ZPE

Page 41: 4. _ Bm Î M g p j 3. p 2 M g p jrcõ 7/24/18.1 3-0, Large-scale Atomic Simulation with neural network Potential 4 Ü !' ) Ç Æ t Oà ¾W ( ((2 LASP 3 Rotation-invariant Symm func

7/24/18

.1 3-0, Large-scale Atomic Simulation with neural network Potential

( ( ( 2

LASP

1.2.3. LASP NN4. NN S

5. NN

2

Page 42: 4. _ Bm Î M g p j 3. p 2 M g p jrcõ 7/24/18.1 3-0, Large-scale Atomic Simulation with neural network Potential 4 Ü !' ) Ç Æ t Oà ¾W ( ((2 LASP 3 Rotation-invariant Symm func

7/24/18

.1 3-0, Large-scale Atomic Simulation with neural network Potential

( ( ( 2

LASP 2LASP r 5

allstr.arc =

SSWgrepEnergyallstr.arc

AlloptClimb

Constrained opt

SSW.printeveryTSSW.printselect1SSW.printdelay-1

v 1 NN SSW =

/ / SSW.printeveryT allstr.arc

allfor.arc

/

/

Page 43: 4. _ Bm Î M g p j 3. p 2 M g p jrcõ 7/24/18.1 3-0, Large-scale Atomic Simulation with neural network Potential 4 Ü !' ) Ç Æ t Oà ¾W ( ((2 LASP 3 Rotation-invariant Symm func

7/24/18

.1 3-0, Large-scale Atomic Simulation with neural network Potential

( ( ( 2

LASP

43

SSW.printeveryTSSW.printselect6SSW.printdelay -1

SSW.printselect=SSW

= =

1.2. (

“ =

= “

,= SSW.printselect6

2

Page 44: 4. _ Bm Î M g p j 3. p 2 M g p jrcõ 7/24/18.1 3-0, Large-scale Atomic Simulation with neural network Potential 4 Ü !' ) Ç Æ t Oà ¾W ( ((2 LASP 3 Rotation-invariant Symm func

7/24/18

.1 3-0, Large-scale Atomic Simulation with neural network Potential

( ( ( 2

LASP

v 2

• ” = “、 a

• Badstr.arc SSW

• DFT = SSW

2

Page 45: 4. _ Bm Î M g p j 3. p 2 M g p jrcõ 7/24/18.1 3-0, Large-scale Atomic Simulation with neural network Potential 4 Ü !' ) Ç Æ t Oà ¾W ( ((2 LASP 3 Rotation-invariant Symm func

7/24/18

.1 3-0, Large-scale Atomic Simulation with neural network Potential

( ( ( 2

LASP

45

v 3 ----

SSW

20 SSW = 100 SSWstepsSSW.SSWsteps100)

20*100*200*0.4= 16B5000-10000 =

DFT 、 LASP NNVASP setup =INCAR=KPOINTS=POTCAR

LASP =

2

Page 46: 4. _ Bm Î M g p j 3. p 2 M g p jrcõ 7/24/18.1 3-0, Large-scale Atomic Simulation with neural network Potential 4 Ü !' ) Ç Æ t Oà ¾W ( ((2 LASP 3 Rotation-invariant Symm func

7/24/18

.1 3-0, Large-scale Atomic Simulation with neural network Potential

( ( ( 2

LASP

46

3

1.2. ” ”

3.4.

5.

Page 47: 4. _ Bm Î M g p j 3. p 2 M g p jrcõ 7/24/18.1 3-0, Large-scale Atomic Simulation with neural network Potential 4 Ü !' ) Ç Æ t Oà ¾W ( ((2 LASP 3 Rotation-invariant Symm func

7/24/18

.1 3-0, Large-scale Atomic Simulation with neural network Potential

( ( ( 2

LASP

47

A s

a

W

l

oW

l

ve. , 0

e1,

g O

663 2639

C

nW

Y gO

EP S

XLi L

4278U

3

Page 48: 4. _ Bm Î M g p j 3. p 2 M g p jrcõ 7/24/18.1 3-0, Large-scale Atomic Simulation with neural network Potential 4 Ü !' ) Ç Æ t Oà ¾W ( ((2 LASP 3 Rotation-invariant Symm func

7/24/18

.1 3-0, Large-scale Atomic Simulation with neural network Potential

( ( ( 2

LASP

SSW

PES=

Monte Carlo “

J. Chem. Theory Comput, 2013=9, 1838

3

Page 49: 4. _ Bm Î M g p j 3. p 2 M g p jrcõ 7/24/18.1 3-0, Large-scale Atomic Simulation with neural network Potential 4 Ü !' ) Ç Æ t Oà ¾W ( ((2 LASP 3 Rotation-invariant Symm func

7/24/18

.1 3-0, Large-scale Atomic Simulation with neural network Potential

( ( ( 2

LASP

49

3

Page 50: 4. _ Bm Î M g p j 3. p 2 M g p jrcõ 7/24/18.1 3-0, Large-scale Atomic Simulation with neural network Potential 4 Ü !' ) Ç Æ t Oà ¾W ( ((2 LASP 3 Rotation-invariant Symm func

7/24/18

.1 3-0, Large-scale Atomic Simulation with neural network Potential

( ( ( 2

LASP

50

=

==

Page 51: 4. _ Bm Î M g p j 3. p 2 M g p jrcõ 7/24/18.1 3-0, Large-scale Atomic Simulation with neural network Potential 4 Ü !' ) Ç Æ t Oà ¾W ( ((2 LASP 3 Rotation-invariant Symm func

7/24/18

.1 3-0, Large-scale Atomic Simulation with neural network Potential

( ( ( 2

LASP

DESW

==

IS FS

=

TS

J. Chem. Theory Comput., 2013, 9, 5745

3

Page 52: 4. _ Bm Î M g p j 3. p 2 M g p jrcõ 7/24/18.1 3-0, Large-scale Atomic Simulation with neural network Potential 4 Ü !' ) Ç Æ t Oà ¾W ( ((2 LASP 3 Rotation-invariant Symm func

7/24/18

.1 3-0, Large-scale Atomic Simulation with neural network Potential

( ( ( 2

LASP

52

CBD

TS

J. Chem. Theory Comput, 2010, 6, 1136

J. Chem. Theory Comput, 2012=8, 2215

3

Page 53: 4. _ Bm Î M g p j 3. p 2 M g p jrcõ 7/24/18.1 3-0, Large-scale Atomic Simulation with neural network Potential 4 Ü !' ) Ç Æ t Oà ¾W ( ((2 LASP 3 Rotation-invariant Symm func

7/24/18

.1 3-0, Large-scale Atomic Simulation with neural network Potential

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LASP

53

1R real NV V V= +

( ) ( )2 2

2 2N init t inita aV R= - × • = - × D × •é ùë û1 0R -R N N N

( )

0 1

20 1

( )

( )

rot e N

N t

tt init

C C C

R

aR

= +- •

=D•

= - × •D

F F -F N

F -F N N N

Biaseddimer rotation R1R0

25%25%

25%

25%

N0

64%20%

5%

4%

Nb

40%

11%

20%

17%

Nub

42%30%

13%

11%

Ninit

J. Chem. Theory Comput, 2010, 6, 1136

3

Page 54: 4. _ Bm Î M g p j 3. p 2 M g p jrcõ 7/24/18.1 3-0, Large-scale Atomic Simulation with neural network Potential 4 Ü !' ) Ç Æ t Oà ¾W ( ((2 LASP 3 Rotation-invariant Symm func

7/24/18

.1 3-0, Large-scale Atomic Simulation with neural network Potential

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54

3

1.2. ” ”

3.4.

5.

NN-1...NN-12

Page 55: 4. _ Bm Î M g p j 3. p 2 M g p jrcõ 7/24/18.1 3-0, Large-scale Atomic Simulation with neural network Potential 4 Ü !' ) Ç Æ t Oà ¾W ( ((2 LASP 3 Rotation-invariant Symm func

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.1 3-0, Large-scale Atomic Simulation with neural network Potential

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4

1.

2.

3.

4.

Page 56: 4. _ Bm Î M g p j 3. p 2 M g p jrcõ 7/24/18.1 3-0, Large-scale Atomic Simulation with neural network Potential 4 Ü !' ) Ç Æ t Oà ¾W ( ((2 LASP 3 Rotation-invariant Symm func

7/24/18

.1 3-0, Large-scale Atomic Simulation with neural network Potential

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56

1.

4

LASP_Example/NN/solid-TS-VCDESW

ØTSmode.arc

Ø SSWPath.arc DESW pseudo-pathway

LASP_Example/NN/molecule-ConfirmPathway-ExtrapolatefromTS

Øallstr.arc all.arc SSW Opt

Page 57: 4. _ Bm Î M g p j 3. p 2 M g p jrcõ 7/24/18.1 3-0, Large-scale Atomic Simulation with neural network Potential 4 Ü !' ) Ç Æ t Oà ¾W ( ((2 LASP 3 Rotation-invariant Symm func

7/24/18

.1 3-0, Large-scale Atomic Simulation with neural network Potential

( ( ( 2

LASP

57

4

2.

Steinhardt-type

Used in SSW

Page 58: 4. _ Bm Î M g p j 3. p 2 M g p jrcõ 7/24/18.1 3-0, Large-scale Atomic Simulation with neural network Potential 4 Ü !' ) Ç Æ t Oà ¾W ( ((2 LASP 3 Rotation-invariant Symm func

7/24/18

.1 3-0, Large-scale Atomic Simulation with neural network Potential

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58

4

2.LASP_Example/LAMMPS/varcell-ssw-eam/lasp.out

$grep found lasp.out

Page 59: 4. _ Bm Î M g p j 3. p 2 M g p jrcõ 7/24/18.1 3-0, Large-scale Atomic Simulation with neural network Potential 4 Ü !' ) Ç Æ t Oà ¾W ( ((2 LASP 3 Rotation-invariant Symm func

7/24/18

.1 3-0, Large-scale Atomic Simulation with neural network Potential

( ( ( 2

LASP

Q659

43.

Ø QE.sh

Ø dos2D.f90

LASP_Example/LAMMPS/varcell-ssw-eam/lasp.out

Page 60: 4. _ Bm Î M g p j 3. p 2 M g p jrcõ 7/24/18.1 3-0, Large-scale Atomic Simulation with neural network Potential 4 Ü !' ) Ç Æ t Oà ¾W ( ((2 LASP 3 Rotation-invariant Symm func

7/24/18

.1 3-0, Large-scale Atomic Simulation with neural network Potential

( ( ( 2

LASP

Q6

60

43.

Page 61: 4. _ Bm Î M g p j 3. p 2 M g p jrcõ 7/24/18.1 3-0, Large-scale Atomic Simulation with neural network Potential 4 Ü !' ) Ç Æ t Oà ¾W ( ((2 LASP 3 Rotation-invariant Symm func

7/24/18

.1 3-0, Large-scale Atomic Simulation with neural network Potential

( ( ( 2

LASP

61

43.

Page 62: 4. _ Bm Î M g p j 3. p 2 M g p jrcõ 7/24/18.1 3-0, Large-scale Atomic Simulation with neural network Potential 4 Ü !' ) Ç Æ t Oà ¾W ( ((2 LASP 3 Rotation-invariant Symm func

7/24/18

.1 3-0, Large-scale Atomic Simulation with neural network Potential

( ( ( 2

LASP

62

44.

Phys. Chem. Chem. Phys., 2017, 19, 32125-32131

Page 63: 4. _ Bm Î M g p j 3. p 2 M g p jrcõ 7/24/18.1 3-0, Large-scale Atomic Simulation with neural network Potential 4 Ü !' ) Ç Æ t Oà ¾W ( ((2 LASP 3 Rotation-invariant Symm func

7/24/18

.1 3-0, Large-scale Atomic Simulation with neural network Potential

( ( ( 2

LASP

63

4.

Chem. Sci., 2017,8, 6327-6337

&'-I'


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