polymlp-00107 (In-2024-06-05)

Energy distribution

../../../../_images/distribution2475.png

Prototype structure energy

../../../../_images/polymlp_icsd_pred300.png

Equation of state

../../../../_images/polymlp_eos300.png

Equation of state for each structure

../../../../_images/polymlp_eos_sep300.png

Phonon density of states

../../../../_images/polymlp_phonon_dos300.png

Prototype structure energy

Prototype structure energy

Prototype

MLP (eV/atom)

DFT (eV/atom)

icsd-52914-[ccp-Cu]

-2.33167

-2.33187

icsd-104296-[Hg(LT)]

-2.33167

-2.33156

icsd-168172-[I(Immm)]

-2.33165

-2.33201

icsd-639810-[In]

-2.3316

-2.33202

icsd-194468-[I2]

-2.3316

-2.33315

icsd-57192-[Cs(tP8)]

-2.33158

-2.33341

icsd-653045-[Se(gamma)]

-2.33158

-2.33234

icsd-248500-[O2(mS4)]

-2.33156

-2.33125

icsd-189786-[Si(oS16)]

-2.33154

-2.33339

icsd-108682-[Pr(hP6)]

-2.33133

-2.33133

icsd-157920-[IrV]

-2.3313

-2.32804

icsd-236858-[O8]

-2.3313

-2.33195

icsd-652633-[Sm]

-2.32799

-2.32619

icsd-30606-[Se(beta)]

-2.3259

-2.32601

icsd-31692-[Pu(mP16)]

-2.32551

-2.3275

icsd-652876-[hcp-Mg]

-2.3255

-2.32631

icsd-653381-[U]

-2.32517

-2.32418

icsd-189460-[MnP]

-2.32509

-2.32479

icsd-248474-[Pu(oF8)]

-2.32435

-2.32383

icsd-109012-[Li(cI16)]

-2.32304

-2.32374

icsd-52412-[Sc]

-2.32142

-2.32204

icsd-246446-[Bi(III)]

-2.32139

-2.32567

icsd-43216-[Sn(tI2)]

-2.32134

-2.32559

icsd-648333-[Pa]

-2.32133

-2.32556

icsd-105489-[FeB]

-2.32131

-2.32178

icsd-653719-[Bi]

-2.32123

-2.32189

icsd-76156-[bcc-W]

-2.32094

-2.31775

icsd-97742-[Sb2Te3]

-2.32073

-2.32157

icsd-644520-[N2(epsilon)]

-2.32073

-2.32332

icsd-656457-[Po(hR1)]

-2.3207

-2.32321

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

-2.31818

-2.31782

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

-2.31804

-2.32051

icsd-42679-[Sb(mP4)]

-2.31426

-2.31564

icsd-43539-[Ga(Cmcm)]

-2.31379

-2.31445

icsd-15535-[O2(hR2)]

-2.31264

-2.31332

icsd-24892-[N2]

-2.31242

-2.31412

icsd-187431-[CaHg2]

-2.31141

-2.31177

icsd-56897-[SmNiSb]

-2.31141

-2.31177

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

-2.3097

-2.30944

icsd-280872-[Ta(tP30)]

-2.30967

-2.30941

icsd-76041-[U(beta)]

-2.30943

-2.30911

icsd-642937-[Mn(cP20)]

-2.30815

-2.30753

icsd-653797-[Pu(mS34)]

-2.30494

-2.30549

icsd-27249-[CO]

-2.30145

-2.30215

icsd-108326-[Cr3Si]

-2.29728

-2.29512

icsd-165132-[B28]

-2.29493

-2.29427

icsd-165725-[Co(tP28)]

-2.29032

-2.28969

icsd-609832-[P(black)]

-2.29012

-2.29076

icsd-109018-[Cs(HP)]

-2.28767

-2.28797

icsd-37090-[S6]

-2.28763

-2.29025

icsd-2091-[Se3S5]

-2.28235

-2.28222

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

-2.27999

-2.27752

icsd-162256-[Ga]

-2.2799

-2.28051

icsd-56503-[GaSb]

-2.26438

-2.26692

icsd-236662-[Sn]

-2.26436

-2.26693

icsd-188336-[(Ca8)xCa2]

-2.25955

-2.25937

icsd-43251-[S8(Fddd)]

-2.2562

-2.25715

icsd-182587-[Nickeline-NiAs]

-2.24415

-2.2436

icsd-26482-[N2(cP8)]

-2.23272

-2.22967

icsd-52501-[Te(mP4)]

-2.23242

-2.23088

icsd-616526-[As]

-2.23214

-2.23239

icsd-109027-[Sr(HP)]

-2.23212

-2.22897

icsd-181082-[C(P1)]

-2.23212

-2.22898

icsd-43211-[Po(alpha)]

-2.23212

-2.22896

icsd-182732-[BN(P1)]

-2.23211

-2.22897

icsd-162242-[Ca(III)]

-2.23207

-2.23042

icsd-28540-[H2]

-2.2319

-2.23052

icsd-189436-[B(tP50)]

-2.21132

-2.21105

icsd-88815-[Graphite(oS16)]

-2.20568

-2.20836

icsd-26463-[S12]

-2.16972

-2.16984

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

-2.16238

-2.16247

icsd-31170-[C(P63mc)]

-2.14339

-2.14461

icsd-193439-[Graphite(2H)]

-2.14313

-2.14432

icsd-245956-[Ge]

-2.07726

-2.07672

icsd-88820-[Si(HP)]

-2.07683

-2.07796

icsd-173517-[Ge(HP)]

-2.03164

-2.0319

icsd-185973-[C3N2]

-1.99584

-1.99503

icsd-31829-[Graphite(3R)]

-1.98878

-1.98957

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

-1.98874

-1.98736

icsd-167204-[Ge(hP8)]

-1.98718

-1.98813

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

-1.98174

-1.98248

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

-1.96874

-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

110.1771

4.794

4.794

4.794

90.0

90.0

90.0
Lattice constants [bcc] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

55.5866

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

55.5255

3.3912

3.3912

5.5752

90.0

90.0

120.0
Lattice constants [sc] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

29.4985

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

303.366

6.7193

6.7193

6.7193

90.0

90.0

90.0
Lattice constants [Ga] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

28.4794

3.2587

3.2587

3.0969

90.0

90.0

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

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

112.0839

3.1671

10.6261

3.3305

90.0

90.0

90.0
Lattice constants [In] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

110.1771

4.794

4.794

4.794

90.0

90.0

90.0
Lattice constants [Sn] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

115.073

6.0255

6.0255

3.1695

90.0

90.0

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

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

55.5472

3.9393

3.9393

3.5795

90.0

90.0

90.0

Elastic constants

Elastic constants [fcc]

1

2

3

4

5

6

34.9

34.6

34.6

0.0

0.0

0.0

34.6

34.9

34.6

0.0

0.0

0.0

34.6

34.6

34.9

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

7.9

0.0

0.0

0.0

0.0

0.0

0.0

7.9
Elastic constants [bcc]

1

2

3

4

5

6

33.2

35.4

35.4

0.0

0.0

0.0

35.4

33.2

35.4

0.0

0.0

0.0

35.4

35.4

33.2

0.0

0.0

0.0

0.0

0.0

0.0

8.6

0.0

0.0

0.0

0.0

0.0

0.0

8.6

0.0

0.0

0.0

0.0

0.0

0.0

8.6
Elastic constants [hcp]

1

2

3

4

5

6

42.0

33.8

26.8

0.0

0.0

0.0

33.8

42.0

26.8

0.0

0.0

0.0

26.8

26.8

49.3

0.0

0.0

0.0

0.0

0.0

0.0

1.5

0.0

0.0

0.0

0.0

0.0

0.0

1.6

0.0

0.0

0.0

0.0

0.0

0.0

4.1
Elastic constants [sc]

1

2

3

4

5

6

72.5

9.7

9.7

0.0

0.0

0.0

9.7

72.5

9.7

0.0

0.0

0.0

9.7

9.7

72.5

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

13.8

25.7

25.7

0.0

0.0

0.0

25.7

13.8

25.7

0.0

0.0

0.0

25.7

25.7

13.8

0.0

0.0

0.0

0.0

0.0

0.0

19.9

0.0

0.0

0.0

0.0

0.0

0.0

19.9

0.0

0.0

0.0

0.0

0.0

0.0

19.9
Elastic constants [Ga]

1

2

3

4

5

6

69.2

9.2

9.2

0.0

0.0

0.0

9.2

49.7

35.8

0.0

0.0

0.0

9.2

35.8

49.7

0.0

0.0

0.0

0.0

0.0

0.0

6.8

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
Elastic constants [Ga(Cmcm)]

1

2

3

4

5

6

60.6

20.6

17.8

0.0

0.0

0.0

20.6

47.0

36.4

0.0

0.0

0.0

17.8

36.4

53.6

0.0

0.0

0.0

0.0

0.0

0.0

10.4

0.0

0.0

0.0

0.0

0.0

0.0

2.5

0.0

0.0

0.0

0.0

0.0

0.0

5.3
Elastic constants [In]

1

2

3

4

5

6

42.6

26.9

34.6

0.0

0.0

0.0

26.9

42.6

34.6

0.0

0.0

0.0

34.6

34.6

34.9

0.0

0.0

0.0

0.0

0.0

0.0

8.0

0.0

0.0

0.0

0.0

0.0

0.0

8.0

0.0

0.0

0.0

0.0

0.0

0.0

0.2
Elastic constants [Sn]

1

2

3

4

5

6

57.6

14.6

19.0

0.0

0.0

0.0

14.6

57.6

19.0

0.0

0.0

0.0

19.0

19.0

57.5

0.0

0.0

0.0

0.0

0.0

0.0

0.3

0.0

0.0

0.0

0.0

0.0

0.0

0.3

0.0

0.0

0.0

0.0

0.0

0.0

0.0
Elastic constants [Sn(tI2)]

1

2

3

4

5

6

33.4

39.1

33.8

0.0

0.0

0.0

39.1

33.4

33.8

0.0

0.0

0.0

33.8

33.8

37.2

0.0

0.0

0.0

0.0

0.0

0.0

7.5

0.0

0.0

0.0

0.0

0.0

0.0

7.5

0.0

0.0

0.0

0.0

0.0

0.0

11.9