polymlp-00038 (In-2024-06-05)

Energy distribution

../../../../_images/distribution2473.png

Prototype structure energy

../../../../_images/polymlp_icsd_pred298.png

Equation of state

../../../../_images/polymlp_eos298.png

Equation of state for each structure

../../../../_images/polymlp_eos_sep298.png

Phonon density of states

../../../../_images/polymlp_phonon_dos298.png

Prototype structure energy

Prototype structure energy

Prototype

MLP (eV/atom)

DFT (eV/atom)

icsd-104296-[Hg(LT)]

-2.33146

-2.33156

icsd-52914-[ccp-Cu]

-2.33146

-2.33187

icsd-653045-[Se(gamma)]

-2.33138

-2.33234

icsd-194468-[I2]

-2.33135

-2.33315

icsd-248500-[O2(mS4)]

-2.33127

-2.33125

icsd-57192-[Cs(tP8)]

-2.33122

-2.33341

icsd-189786-[Si(oS16)]

-2.3312

-2.33339

icsd-168172-[I(Immm)]

-2.33118

-2.33201

icsd-108682-[Pr(hP6)]

-2.33115

-2.33133

icsd-639810-[In]

-2.33113

-2.33202

icsd-157920-[IrV]

-2.33107

-2.32804

icsd-236858-[O8]

-2.33103

-2.33195

icsd-652633-[Sm]

-2.32868

-2.32619

icsd-31692-[Pu(mP16)]

-2.32619

-2.3275

icsd-652876-[hcp-Mg]

-2.32613

-2.32631

icsd-653381-[U]

-2.32605

-2.32418

icsd-189460-[MnP]

-2.32548

-2.32479

icsd-30606-[Se(beta)]

-2.32522

-2.32601

icsd-52412-[Sc]

-2.32228

-2.32204

icsd-653719-[Bi]

-2.32203

-2.32189

icsd-246446-[Bi(III)]

-2.322

-2.32567

icsd-43216-[Sn(tI2)]

-2.32188

-2.32559

icsd-648333-[Pa]

-2.32186

-2.32556

icsd-105489-[FeB]

-2.32183

-2.32178

icsd-248474-[Pu(oF8)]

-2.32104

-2.32383

icsd-76156-[bcc-W]

-2.321

-2.31775

icsd-97742-[Sb2Te3]

-2.32083

-2.32157

icsd-644520-[N2(epsilon)]

-2.32078

-2.32332

icsd-656457-[Po(hR1)]

-2.32075

-2.32321

icsd-109012-[Li(cI16)]

-2.32056

-2.32374

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

-2.3176

-2.31782

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

-2.31759

-2.32051

icsd-43539-[Ga(Cmcm)]

-2.31368

-2.31445

icsd-42679-[Sb(mP4)]

-2.31325

-2.31564

icsd-15535-[O2(hR2)]

-2.31195

-2.31332

icsd-187431-[CaHg2]

-2.31173

-2.31177

icsd-56897-[SmNiSb]

-2.31172

-2.31177

icsd-24892-[N2]

-2.31154

-2.31412

icsd-76041-[U(beta)]

-2.30804

-2.30911

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

-2.30803

-2.30944

icsd-280872-[Ta(tP30)]

-2.30802

-2.30941

icsd-642937-[Mn(cP20)]

-2.30679

-2.30753

icsd-653797-[Pu(mS34)]

-2.30535

-2.30549

icsd-27249-[CO]

-2.30374

-2.30215

icsd-108326-[Cr3Si]

-2.29765

-2.29512

icsd-165132-[B28]

-2.29403

-2.29427

icsd-165725-[Co(tP28)]

-2.29186

-2.28969

icsd-609832-[P(black)]

-2.28961

-2.29076

icsd-37090-[S6]

-2.28667

-2.29025

icsd-109018-[Cs(HP)]

-2.28665

-2.28797

icsd-2091-[Se3S5]

-2.28311

-2.28222

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

-2.28011

-2.27752

icsd-162256-[Ga]

-2.28002

-2.28051

icsd-236662-[Sn]

-2.26459

-2.26693

icsd-56503-[GaSb]

-2.26456

-2.26692

icsd-188336-[(Ca8)xCa2]

-2.26007

-2.25937

icsd-43251-[S8(Fddd)]

-2.25531

-2.25715

icsd-182587-[Nickeline-NiAs]

-2.24382

-2.2436

icsd-26482-[N2(cP8)]

-2.23257

-2.22967

icsd-52501-[Te(mP4)]

-2.23221

-2.23088

icsd-616526-[As]

-2.23193

-2.23239

icsd-109027-[Sr(HP)]

-2.23192

-2.22897

icsd-181082-[C(P1)]

-2.23192

-2.22898

icsd-43211-[Po(alpha)]

-2.23192

-2.22896

icsd-182732-[BN(P1)]

-2.23191

-2.22897

icsd-162242-[Ca(III)]

-2.23189

-2.23042

icsd-28540-[H2]

-2.23176

-2.23052

icsd-189436-[B(tP50)]

-2.20923

-2.21105

icsd-88815-[Graphite(oS16)]

-2.19818

-2.20836

icsd-26463-[S12]

-2.16866

-2.16984

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

-2.16218

-2.16247

icsd-31170-[C(P63mc)]

-2.14349

-2.14461

icsd-193439-[Graphite(2H)]

-2.14293

-2.14432

icsd-245956-[Ge]

-2.0788

-2.07672

icsd-88820-[Si(HP)]

-2.07837

-2.07796

icsd-173517-[Ge(HP)]

-2.02674

-2.0319

icsd-185973-[C3N2]

-1.99796

-1.99503

icsd-31829-[Graphite(3R)]

-1.98856

-1.98957

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

-1.98852

-1.98736

icsd-167204-[Ge(hP8)]

-1.98586

-1.98813

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

-1.98198

-1.98248

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

-1.96979

-1.9683

icsd-245950-[Ge(cF136)]

-1.94819

-1.94849

Lattice constants

Lattice constants [fcc] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

110.0999

4.7929

4.7929

4.7929

90.0

90.0

90.0
Lattice constants [bcc] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

55.5865

3.8164

3.8164

3.8164

90.0

90.0

90.0
Lattice constants [hcp] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

55.3772

3.3821

3.3821

5.5901

90.0

90.0

120.0
Lattice constants [sc] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

29.4968

3.0898

3.0898

3.0898

90.0

90.0

90.0
Lattice constants [diamond] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

304.2772

6.726

6.726

6.726

90.0

90.0

90.0
Lattice constants [Ga] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

28.4781

3.2597

3.2597

3.0948

90.0

90.0

120.0
Lattice constants [Ga(Cmcm)] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

112.04

3.1696

10.662

3.3154

90.0

90.0

90.0
Lattice constants [In] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

110.0999

4.7929

4.7929

4.7929

90.0

90.0

90.0
Lattice constants [Sn] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

115.2614

6.0117

6.0117

3.1892

90.0

90.0

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

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

55.5086

4.0048

4.0048

3.461

90.0

90.0

90.0

Elastic constants

Elastic constants [fcc]

1

2

3

4

5

6

34.8

33.5

33.5

0.0

0.0

0.0

33.5

34.8

33.5

0.0

0.0

0.0

33.5

33.5

34.8

0.0

0.0

0.0

0.0

0.0

0.0

8.3

0.0

0.0

0.0

0.0

0.0

0.0

8.3

0.0

0.0

0.0

0.0

0.0

0.0

8.3
Elastic constants [bcc]

1

2

3

4

5

6

27.9

32.1

32.1

0.0

0.0

0.0

32.1

27.9

32.1

0.0

0.0

0.0

32.1

32.1

27.9

0.0

0.0

0.0

0.0

0.0

0.0

8.8

0.0

0.0

0.0

0.0

0.0

0.0

8.8

0.0

0.0

0.0

0.0

0.0

0.0

8.8
Elastic constants [hcp]

1

2

3

4

5

6

43.0

31.3

27.8

0.0

0.0

0.0

31.3

43.0

27.8

0.0

0.0

0.0

27.8

27.8

50.1

0.0

0.0

0.0

0.0

0.0

0.0

3.2

0.0

0.0

0.0

0.0

0.0

0.0

3.2

0.0

0.0

0.0

0.0

0.0

0.0

5.9
Elastic constants [sc]

1

2

3

4

5

6

60.9

14.2

14.2

0.0

0.0

0.0

14.2

60.9

14.2

0.0

0.0

0.0

14.2

14.2

60.9

0.0

0.0

0.0

0.0

0.0

0.0

0.0

0.0

0.0

0.0

0.0

0.0

0.0

0.0

0.0

0.0

0.0

0.0

0.0

0.0

0.0
Elastic constants [diamond]

1

2

3

4

5

6

15.4

18.2

18.2

0.0

0.0

0.0

18.2

15.4

18.2

0.0

0.0

0.0

18.2

18.2

15.4

0.0

0.0

0.0

0.0

0.0

0.0

22.4

0.0

0.0

0.0

0.0

0.0

0.0

22.4

0.0

0.0

0.0

0.0

0.0

0.0

22.4
Elastic constants [Ga]

1

2

3

4

5

6

63.0

16.7

16.7

0.0

0.0

0.0

16.7

46.1

31.6

0.0

0.0

0.0

16.7

31.6

46.1

0.0

0.0

0.0

0.0

0.0

0.0

7.2

0.0

0.0

0.0

0.0

0.0

0.0

0.0

0.0

0.0

0.0

0.0

0.0

0.0

0.0
Elastic constants [Ga(Cmcm)]

1

2

3

4

5

6

65.8

26.8

21.7

0.0

0.0

0.0

26.8

46.5

35.3

0.0

0.0

0.0

21.7

35.3

48.6

0.0

0.0

0.0

0.0

0.0

0.0

8.1

0.0

0.0

0.0

0.0

0.0

0.0

1.0

0.0

0.0

0.0

0.0

0.0

0.0

5.2
Elastic constants [In]

1

2

3

4

5

6

42.8

25.6

33.5

0.0

0.0

0.0

25.6

42.8

33.5

0.0

0.0

0.0

33.5

33.5

34.8

0.0

0.0

0.0

0.0

0.0

0.0

8.4

0.0

0.0

0.0

0.0

0.0

0.0

8.4

0.0

0.0

0.0

0.0

0.0

0.0

0.6
Elastic constants [Sn]

1

2

3

4

5

6

55.2

18.5

22.2

0.0

0.0

0.0

18.5

55.2

22.2

0.0

0.0

0.0

22.2

22.2

41.8

0.0

0.0

0.0

0.0

0.0

0.0

0.0

0.0

0.0

0.0

0.0

0.0

0.0

0.0

0.0

0.0

0.0

0.0

0.0

0.0

0.0
Elastic constants [Sn(tI2)]

1

2

3

4

5

6

29.6

35.1

29.8

0.0

0.0

0.0

35.1

29.6

29.8

0.0

0.0

0.0

29.8

29.8

32.4

0.0

0.0

0.0

0.0

0.0

0.0

5.3

0.0

0.0

0.0

0.0

0.0

0.0

5.3

0.0

0.0

0.0

0.0

0.0

0.0

14.2