polymlp-00106 (In-2024-06-05)

Energy distribution

../../../../_images/distribution2474.png

Prototype structure energy

../../../../_images/polymlp_icsd_pred299.png

Equation of state

../../../../_images/polymlp_eos299.png

Equation of state for each structure

../../../../_images/polymlp_eos_sep299.png

Phonon density of states

../../../../_images/polymlp_phonon_dos299.png

Prototype structure energy

Prototype structure energy

Prototype

MLP (eV/atom)

DFT (eV/atom)

icsd-52914-[ccp-Cu]

-2.33165

-2.33187

icsd-104296-[Hg(LT)]

-2.33165

-2.33156

icsd-168172-[I(Immm)]

-2.33162

-2.33201

icsd-194468-[I2]

-2.33159

-2.33315

icsd-639810-[In]

-2.33158

-2.33202

icsd-57192-[Cs(tP8)]

-2.33157

-2.33341

icsd-653045-[Se(gamma)]

-2.33157

-2.33234

icsd-248500-[O2(mS4)]

-2.33154

-2.33125

icsd-189786-[Si(oS16)]

-2.33153

-2.33339

icsd-108682-[Pr(hP6)]

-2.33133

-2.33133

icsd-157920-[IrV]

-2.33131

-2.32804

icsd-236858-[O8]

-2.33128

-2.33195

icsd-652633-[Sm]

-2.32804

-2.32619

icsd-30606-[Se(beta)]

-2.326

-2.32601

icsd-31692-[Pu(mP16)]

-2.32561

-2.3275

icsd-652876-[hcp-Mg]

-2.32558

-2.32631

icsd-653381-[U]

-2.32531

-2.32418

icsd-189460-[MnP]

-2.32508

-2.32479

icsd-248474-[Pu(oF8)]

-2.3241

-2.32383

icsd-109012-[Li(cI16)]

-2.32225

-2.32374

icsd-52412-[Sc]

-2.32145

-2.32204

icsd-246446-[Bi(III)]

-2.32139

-2.32567

icsd-43216-[Sn(tI2)]

-2.32135

-2.32559

icsd-648333-[Pa]

-2.32134

-2.32556

icsd-105489-[FeB]

-2.32133

-2.32178

icsd-653719-[Bi]

-2.32126

-2.32189

icsd-76156-[bcc-W]

-2.32101

-2.31775

icsd-97742-[Sb2Te3]

-2.3208

-2.32157

icsd-644520-[N2(epsilon)]

-2.32079

-2.32332

icsd-656457-[Po(hR1)]

-2.32077

-2.32321

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

-2.31813

-2.31782

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

-2.3179

-2.32051

icsd-42679-[Sb(mP4)]

-2.31414

-2.31564

icsd-43539-[Ga(Cmcm)]

-2.31373

-2.31445

icsd-15535-[O2(hR2)]

-2.31291

-2.31332

icsd-24892-[N2]

-2.3123

-2.31412

icsd-187431-[CaHg2]

-2.31149

-2.31177

icsd-56897-[SmNiSb]

-2.31148

-2.31177

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

-2.30996

-2.30944

icsd-280872-[Ta(tP30)]

-2.30992

-2.30941

icsd-76041-[U(beta)]

-2.30955

-2.30911

icsd-642937-[Mn(cP20)]

-2.30787

-2.30753

icsd-653797-[Pu(mS34)]

-2.305

-2.30549

icsd-27249-[CO]

-2.302

-2.30215

icsd-108326-[Cr3Si]

-2.29735

-2.29512

icsd-165132-[B28]

-2.29485

-2.29427

icsd-165725-[Co(tP28)]

-2.29088

-2.28969

icsd-609832-[P(black)]

-2.29018

-2.29076

icsd-109018-[Cs(HP)]

-2.2876

-2.28797

icsd-37090-[S6]

-2.28682

-2.29025

icsd-2091-[Se3S5]

-2.28198

-2.28222

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

-2.27996

-2.27752

icsd-162256-[Ga]

-2.27987

-2.28051

icsd-56503-[GaSb]

-2.26441

-2.26692

icsd-236662-[Sn]

-2.2644

-2.26693

icsd-188336-[(Ca8)xCa2]

-2.25949

-2.25937

icsd-43251-[S8(Fddd)]

-2.25608

-2.25715

icsd-182587-[Nickeline-NiAs]

-2.24416

-2.2436

icsd-26482-[N2(cP8)]

-2.23279

-2.22967

icsd-52501-[Te(mP4)]

-2.23241

-2.23088

icsd-616526-[As]

-2.23216

-2.23239

icsd-109027-[Sr(HP)]

-2.23213

-2.22897

icsd-181082-[C(P1)]

-2.23213

-2.22898

icsd-43211-[Po(alpha)]

-2.23213

-2.22896

icsd-182732-[BN(P1)]

-2.23212

-2.22897

icsd-162242-[Ca(III)]

-2.23208

-2.23042

icsd-28540-[H2]

-2.23191

-2.23052

icsd-189436-[B(tP50)]

-2.21134

-2.21105

icsd-88815-[Graphite(oS16)]

-2.20561

-2.20836

icsd-26463-[S12]

-2.16986

-2.16984

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

-2.1624

-2.16247

icsd-31170-[C(P63mc)]

-2.14346

-2.14461

icsd-193439-[Graphite(2H)]

-2.14319

-2.14432

icsd-245956-[Ge]

-2.0772

-2.07672

icsd-88820-[Si(HP)]

-2.07675

-2.07796

icsd-173517-[Ge(HP)]

-2.03168

-2.0319

icsd-185973-[C3N2]

-1.99585

-1.99503

icsd-31829-[Graphite(3R)]

-1.9888

-1.98957

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

-1.98876

-1.98736

icsd-167204-[Ge(hP8)]

-1.98706

-1.98813

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

-1.98183

-1.98248

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

-1.96872

-1.9683

icsd-245950-[Ge(cF136)]

-1.94816

-1.94849

Lattice constants

Lattice constants [fcc] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

110.1829

4.7941

4.7941

4.7941

90.0

90.0

90.0
Lattice constants [bcc] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

55.5772

3.8162

3.8162

3.8162

90.0

90.0

90.0
Lattice constants [hcp] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

55.4926

3.3889

3.3889

5.5794

90.0

90.0

120.0
Lattice constants [sc] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

29.4974

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

303.4013

6.7195

6.7195

6.7195

90.0

90.0

90.0
Lattice constants [Ga] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

28.4763

3.2586

3.2586

3.0966

90.0

90.0

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

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

112.0989

3.1684

10.616

3.3327

90.0

90.0

90.0
Lattice constants [In] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

55.0801

3.3611

3.3611

4.8755

90.0

90.0

90.0
Lattice constants [Sn] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

115.0721

6.0273

6.0273

3.1676

90.0

90.0

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

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

55.5565

3.9563

3.9563

3.5495

90.0

90.0

90.0

Elastic constants

Elastic constants [fcc]

1

2

3

4

5

6

35.2

35.0

35.0

0.0

0.0

0.0

35.0

35.2

35.0

0.0

0.0

0.0

35.0

35.0

35.2

0.0

0.0

0.0

0.0

0.0

0.0

8.2

0.0

0.0

0.0

0.0

0.0

0.0

8.2

0.0

0.0

0.0

0.0

0.0

0.0

8.2
Elastic constants [bcc]

1

2

3

4

5

6

33.7

36.1

36.1

0.0

0.0

0.0

36.1

33.7

36.1

0.0

0.0

0.0

36.1

36.1

33.7

0.0

0.0

0.0

0.0

0.0

0.0

8.7

0.0

0.0

0.0

0.0

0.0

0.0

8.7

0.0

0.0

0.0

0.0

0.0

0.0

8.7
Elastic constants [hcp]

1

2

3

4

5

6

42.2

33.2

27.9

0.0

0.0

0.0

33.2

42.2

27.9

0.0

0.0

0.0

27.9

27.9

50.9

0.0

0.0

0.0

0.0

0.0

0.0

1.4

0.0

0.0

0.0

0.0

0.0

0.0

1.4

0.0

0.0

0.0

0.0

0.0

0.0

4.5
Elastic constants [sc]

1

2

3

4

5

6

72.0

8.7

8.7

0.0

0.0

0.0

8.7

72.0

8.7

0.0

0.0

0.0

8.7

8.7

72.0

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

0.0
Elastic constants [diamond]

1

2

3

4

5

6

15.6

25.0

25.0

0.0

0.0

0.0

25.0

15.6

25.0

0.0

0.0

0.0

25.0

25.0

15.6

0.0

0.0

0.0

0.0

0.0

0.0

20.0

0.0

0.0

0.0

0.0

0.0

0.0

20.0

0.0

0.0

0.0

0.0

0.0

0.0

20.0
Elastic constants [Ga]

1

2

3

4

5

6

66.1

9.9

9.9

0.0

0.0

0.0

9.9

49.8

36.0

0.0

0.0

0.0

9.9

36.0

49.8

0.0

0.0

0.0

0.0

0.0

0.0

6.9

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
Elastic constants [Ga(Cmcm)]

1

2

3

4

5

6

62.3

21.7

17.3

0.0

0.0

0.0

21.7

46.7

35.9

0.0

0.0

0.0

17.3

35.9

50.8

0.0

0.0

0.0

0.0

0.0

0.0

10.7

0.0

0.0

0.0

0.0

0.0

0.0

1.9

0.0

0.0

0.0

0.0

0.0

0.0

4.9
Elastic constants [In]

1

2

3

4

5

6

43.7

25.3

35.2

0.0

0.0

0.0

25.3

43.7

35.2

0.0

0.0

0.0

35.2

35.2

36.2

0.0

0.0

0.0

0.0

0.0

0.0

7.9

0.0

0.0

0.0

0.0

0.0

0.0

7.9

0.0

0.0

0.0

0.0

0.0

0.0

0.6
Elastic constants [Sn]

1

2

3

4

5

6

58.5

13.1

18.5

0.0

0.0

0.0

13.1

58.5

18.5

0.0

0.0

0.0

18.5

18.5

50.8

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

32.4

40.3

35.3

0.0

0.0

0.0

40.3

32.4

35.3

0.0

0.0

0.0

35.3

35.3

37.9

0.0

0.0

0.0

0.0

0.0

0.0

6.5

0.0

0.0

0.0

0.0

0.0

0.0

6.5

0.0

0.0

0.0

0.0

0.0

0.0

12.1