polymlp-00136 (Ge-2024-06-05)

Energy distribution

../../../../_images/distribution2431.png

Prototype structure energy

../../../../_images/polymlp_icsd_pred256.png

Equation of state

../../../../_images/polymlp_eos256.png

Equation of state for each structure

../../../../_images/polymlp_eos_sep256.png

Phonon density of states

../../../../_images/polymlp_phonon_dos256.png

Prototype structure energy

Prototype structure energy

Prototype

MLP (eV/atom)

DFT (eV/atom)

icsd-41979-[Diamond-C(cF8)]

-3.72164

-3.72168

icsd-31829-[Graphite(3R)]

-3.72163

-3.7215

icsd-167204-[Ge(hP8)]

-3.71262

-3.71303

icsd-30101-[Wurtzite-ZnS(2H)]

-3.70333

-3.70369

icsd-245950-[Ge(cF136)]

-3.69552

-3.69567

icsd-181908-[Si(I4/mmm)]

-3.63815

-3.63795

icsd-165132-[B28]

-3.61054

-3.61113

icsd-88820-[Si(HP)]

-3.58256

-3.58433

icsd-245956-[Ge]

-3.5781

-3.57956

icsd-173517-[Ge(HP)]

-3.57342

-3.58241

icsd-182732-[BN(P1)]

-3.50695

-3.50883

icsd-56503-[GaSb]

-3.50555

-3.50711

icsd-236662-[Sn]

-3.50555

-3.50711

icsd-653719-[Bi]

-3.50537

-3.50565

icsd-109012-[Li(cI16)]

-3.50038

-3.50066

icsd-189786-[Si(oS16)]

-3.49732

-3.50047

icsd-109035-[Ca.15Sn.85]

-3.49232

-3.49196

icsd-162256-[Ga]

-3.4923

-3.49396

icsd-97742-[Sb2Te3]

-3.49223

-3.49261

icsd-52501-[Te(mP4)]

-3.49219

-3.49352

icsd-653381-[U]

-3.49195

-3.49344

icsd-43211-[Po(alpha)]

-3.48935

-3.49268

icsd-181082-[C(P1)]

-3.48935

-3.49268

icsd-109027-[Sr(HP)]

-3.48935

-3.49268

icsd-162242-[Ca(III)]

-3.48934

-3.49027

icsd-653045-[Se(gamma)]

-3.48931

-3.48962

icsd-616526-[As]

-3.48929

-3.48961

icsd-644520-[N2(epsilon)]

-3.48893

-3.48896

icsd-57192-[Cs(tP8)]

-3.48891

-3.49278

icsd-26482-[N2(cP8)]

-3.4888

-3.49263

icsd-42679-[Sb(mP4)]

-3.48871

-3.49002

icsd-27249-[CO]

-3.48871

-3.49255

icsd-52412-[Sc]

-3.48859

-3.49237

icsd-31692-[Pu(mP16)]

-3.48642

-3.4914

icsd-189460-[MnP]

-3.46934

-3.46955

icsd-182587-[Nickeline-NiAs]

-3.46932

-3.46989

icsd-31170-[C(P63mc)]

-3.46929

-3.4699

icsd-43251-[S8(Fddd)]

-3.46606

-3.46655

icsd-30606-[Se(beta)]

-3.46059

-3.46384

icsd-109018-[Cs(HP)]

-3.43626

-3.43745

icsd-182760-[C(C2/m)]

-3.43209

-3.43327

icsd-653797-[Pu(mS34)]

-3.42902

-3.43003

icsd-236858-[O8]

-3.42162

-3.42114

icsd-43058-[Mn(alpha)-Mn(cI58)]

-3.42121

-3.41987

icsd-648333-[Pa]

-3.41836

-3.41686

icsd-246446-[Bi(III)]

-3.41835

-3.41686

icsd-56897-[SmNiSb]

-3.41398

-3.41304

icsd-194468-[I2]

-3.41396

-3.41442

icsd-189436-[B(tP50)]

-3.41394

-3.41433

icsd-187431-[CaHg2]

-3.4139

-3.41302

icsd-24892-[N2]

-3.41377

-3.41822

icsd-248500-[O2(mS4)]

-3.4113

-3.41279

icsd-652876-[hcp-Mg]

-3.41128

-3.41203

icsd-639810-[In]

-3.41098

-3.41248

icsd-168172-[I(Immm)]

-3.41096

-3.41246

icsd-157920-[IrV]

-3.41044

-3.41222

icsd-52914-[ccp-Cu]

-3.41042

-3.41107

icsd-104296-[Hg(LT)]

-3.41041

-3.41006

icsd-108682-[Pr(hP6)]

-3.41031

-3.41049

icsd-15535-[O2(hR2)]

-3.40955

-3.4144

icsd-652633-[Sm]

-3.40717

-3.41076

icsd-52916-[La]

-3.40537

-3.40631

icsd-161381-[K(HP)]

-3.40518

-3.40636

icsd-76156-[bcc-W]

-3.40283

-3.39819

icsd-43216-[Sn(tI2)]

-3.40282

-3.3982

icsd-76166-[U(beta)-CrFe]

-3.39839

-3.3996

icsd-280872-[Ta(tP30)]

-3.39837

-3.39954

icsd-76041-[U(beta)]

-3.39643

-3.3979

icsd-609832-[P(black)]

-3.39302

-3.3931

icsd-43539-[Ga(Cmcm)]

-3.39083

-3.39012

icsd-188336-[(Ca8)xCa2]

-3.38815

-3.3885

icsd-2091-[Se3S5]

-3.38709

-3.38706

icsd-165725-[Co(tP28)]

-3.38327

-3.38407

icsd-642937-[Mn(cP20)]

-3.38151

-3.37927

icsd-37090-[S6]

-3.37869

-3.37884

icsd-109028-[Bi(I4/mcm)]

-3.37511

-3.37646

icsd-656457-[Po(hR1)]

-3.37108

-3.37108

icsd-105489-[FeB]

-3.35993

-3.36059

icsd-62747-[B(hR12)]

-3.35882

-3.35866

icsd-108326-[Cr3Si]

-3.35858

-3.35974

icsd-26463-[S12]

-3.34877

-3.34975

icsd-185973-[C3N2]

-3.3405

-3.34024

icsd-193439-[Graphite(2H)]

-3.29615

-3.29801

icsd-88815-[Graphite(oS16)]

-3.28056

-3.28265

icsd-28540-[H2]

-3.03051

-3.03709

Lattice constants

Lattice constants [fcc] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

78.4353

4.2806

4.2806

4.2806

90.0

90.0

90.0
Lattice constants [bcc] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

38.7057

3.3827

3.3827

3.3827

90.0

90.0

90.0
Lattice constants [hcp] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

19.4752

2.8876

2.8876

2.697

90.0

90.0

120.0
Lattice constants [sc] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

20.0638

2.7173

2.7173

2.7173

90.0

90.0

90.0
Lattice constants [diamond] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

193.4006

5.783

5.783

5.783

90.0

90.0

90.0
Lattice constants [Ga] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

39.0163

5.0386

2.696

2.8722

90.0

90.0

90.0
Lattice constants [In] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

39.2292

2.9212

2.9212

4.5972

90.0

90.0

90.0
Lattice constants [Sn] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

77.7534

5.2061

5.2061

2.8688

90.0

90.0

90.0
Lattice constants [Sn(tI2)] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

38.8971

3.5997

3.5997

3.0019

90.0

90.0

90.0
Lattice constants [Si(I4mmm)] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

204.7985

7.0829

7.0829

4.0823

90.0

90.0

90.0

Elastic constants

Elastic constants [fcc]

1

2

3

4

5

6

55.2

61.9

61.9

0.0

0.0

0.0

61.9

55.2

61.9

0.0

0.0

0.0

61.9

61.9

55.2

0.0

0.0

0.0

0.0

0.0

0.0

16.8

0.0

0.0

0.0

0.0

0.0

0.0

16.8

0.0

0.0

0.0

0.0

0.0

0.0

16.8
Elastic constants [bcc]

1

2

3

4

5

6

46.4

74.2

74.2

0.0

0.0

0.0

74.2

46.4

74.2

0.0

0.0

0.0

74.2

74.2

46.4

0.0

0.0

0.0

0.0

0.0

0.0

13.9

0.0

0.0

0.0

0.0

0.0

0.0

13.9

0.0

0.0

0.0

0.0

0.0

0.0

13.9
Elastic constants [hcp]

1

2

3

4

5

6

105.1

83.4

10.5

0.0

0.0

0.0

83.4

105.1

10.5

0.0

0.0

0.0

10.5

10.5

184.6

0.0

0.0

0.0

0.0

0.0

0.0

33.8

0.0

0.0

0.0

0.0

0.0

0.0

34.2

0.0

0.0

0.0

0.0

0.0

0.0

14.3
Elastic constants [sc]

1

2

3

4

5

6

145.9

26.9

26.9

0.0

0.0

0.0

26.9

145.9

26.9

0.0

0.0

0.0

26.9

26.9

145.9

0.0

0.0

0.0

0.0

0.0

0.0

11.7

0.0

0.0

0.0

0.0

0.0

0.0

11.7

0.0

0.0

0.0

0.0

0.0

0.0

11.7
Elastic constants [diamond]

1

2

3

4

5

6

106.9

36.4

36.4

0.0

0.0

0.0

36.4

106.9

36.4

0.0

0.0

0.0

36.4

36.4

106.9

0.0

0.0

0.0

0.0

0.0

0.0

72.0

0.0

0.0

0.0

0.0

0.0

0.0

72.0

0.0

0.0

0.0

0.0

0.0

0.0

72.0
Elastic constants [Ga]

1

2

3

4

5

6

181.2

11.9

10.5

0.0

0.0

0.0

11.9

117.6

80.1

0.0

0.0

0.0

10.5

80.1

110.7

0.0

0.0

0.0

0.0

0.0

0.0

14.7

0.0

0.0

0.0

0.0

0.0

0.0

32.4

0.0

0.0

0.0

0.0

0.0

0.0

33.4
Elastic constants [In]

1

2

3

4

5

6

102.6

36.9

62.4

0.0

0.0

0.0

36.9

102.6

62.4

0.0

0.0

0.0

62.4

62.4

80.8

0.0

0.0

0.0

0.0

0.0

0.0

9.5

0.0

0.0

0.0

0.0

0.0

0.0

9.5

0.0

0.0

0.0

0.0

0.0

0.0

0.0
Elastic constants [Sn]

1

2

3

4

5

6

163.7

4.9

45.2

0.0

0.0

0.0

4.9

163.7

45.2

0.0

0.0

0.0

45.2

45.2

93.7

0.0

0.0

0.0

0.0

0.0

0.0

31.2

0.0

0.0

0.0

0.0

0.0

0.0

31.2

0.0

0.0

0.0

0.0

0.0

0.0

37.4
Elastic constants [Sn(tI2)]

1

2

3

4

5

6

72.8

59.5

57.3

0.0

0.0

0.0

59.5

72.8

57.3

0.0

0.0

0.0

57.3

57.3

107.6

0.0

0.0

0.0

0.0

0.0

0.0

10.6

0.0

0.0

0.0

0.0

0.0

0.0

10.6

0.0

0.0

0.0

0.0

0.0

0.0

29.4
Elastic constants [Si(I4mmm)]

1

2

3

4

5

6

142.5

6.9

18.5

0.0

0.0

0.0

6.9

142.5

18.5

0.0

0.0

0.0

18.5

18.5

119.3

0.0

0.0

0.0

0.0

0.0

0.0

45.1

0.0

0.0

0.0

0.0

0.0

0.0

45.1

0.0

0.0

0.0

0.0

0.0

0.0

25.9