polymlp-00252 (In-2024-06-05)

Energy distribution

../../../../_images/distribution2484.png

Prototype structure energy

../../../../_images/polymlp_icsd_pred309.png

Equation of state

../../../../_images/polymlp_eos309.png

Equation of state for each structure

../../../../_images/polymlp_eos_sep309.png

Phonon density of states

../../../../_images/polymlp_phonon_dos309.png

Prototype structure energy

Prototype structure energy

Prototype

MLP (eV/atom)

DFT (eV/atom)

icsd-168172-[I(Immm)]

-2.33171

-2.33201

icsd-639810-[In]

-2.33167

-2.33202

icsd-57192-[Cs(tP8)]

-2.33159

-2.33341

icsd-189786-[Si(oS16)]

-2.33155

-2.33339

icsd-248500-[O2(mS4)]

-2.33151

-2.33125

icsd-52914-[ccp-Cu]

-2.33151

-2.33187

icsd-104296-[Hg(LT)]

-2.33151

-2.33156

icsd-194468-[I2]

-2.33151

-2.33315

icsd-653045-[Se(gamma)]

-2.33142

-2.33234

icsd-157920-[IrV]

-2.33126

-2.32804

icsd-236858-[O8]

-2.33124

-2.33195

icsd-108682-[Pr(hP6)]

-2.33117

-2.33133

icsd-652633-[Sm]

-2.32761

-2.32619

icsd-30606-[Se(beta)]

-2.32639

-2.32601

icsd-652876-[hcp-Mg]

-2.32582

-2.32631

icsd-31692-[Pu(mP16)]

-2.32579

-2.3275

icsd-653381-[U]

-2.32518

-2.32418

icsd-189460-[MnP]

-2.32512

-2.32479

icsd-248474-[Pu(oF8)]

-2.32431

-2.32383

icsd-109012-[Li(cI16)]

-2.32383

-2.32374

icsd-52412-[Sc]

-2.32141

-2.32204

icsd-246446-[Bi(III)]

-2.32135

-2.32567

icsd-43216-[Sn(tI2)]

-2.32129

-2.32559

icsd-648333-[Pa]

-2.32128

-2.32556

icsd-105489-[FeB]

-2.32127

-2.32178

icsd-653719-[Bi]

-2.32119

-2.32189

icsd-76156-[bcc-W]

-2.32109

-2.31775

icsd-644520-[N2(epsilon)]

-2.32088

-2.32332

icsd-656457-[Po(hR1)]

-2.32085

-2.32321

icsd-97742-[Sb2Te3]

-2.32083

-2.32157

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

-2.31801

-2.32051

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

-2.31792

-2.31782

icsd-42679-[Sb(mP4)]

-2.31507

-2.31564

icsd-43539-[Ga(Cmcm)]

-2.31395

-2.31445

icsd-15535-[O2(hR2)]

-2.31264

-2.31332

icsd-24892-[N2]

-2.31255

-2.31412

icsd-187431-[CaHg2]

-2.31143

-2.31177

icsd-56897-[SmNiSb]

-2.31142

-2.31177

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

-2.30973

-2.30944

icsd-280872-[Ta(tP30)]

-2.30971

-2.30941

icsd-76041-[U(beta)]

-2.3095

-2.30911

icsd-642937-[Mn(cP20)]

-2.30878

-2.30753

icsd-653797-[Pu(mS34)]

-2.30478

-2.30549

icsd-27249-[CO]

-2.3014

-2.30215

icsd-108326-[Cr3Si]

-2.29733

-2.29512

icsd-165132-[B28]

-2.29472

-2.29427

icsd-609832-[P(black)]

-2.29011

-2.29076

icsd-165725-[Co(tP28)]

-2.29

-2.28969

icsd-37090-[S6]

-2.28846

-2.29025

icsd-109018-[Cs(HP)]

-2.28773

-2.28797

icsd-2091-[Se3S5]

-2.2822

-2.28222

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

-2.27998

-2.27752

icsd-162256-[Ga]

-2.27988

-2.28051

icsd-56503-[GaSb]

-2.26434

-2.26692

icsd-236662-[Sn]

-2.26433

-2.26693

icsd-188336-[(Ca8)xCa2]

-2.2595

-2.25937

icsd-43251-[S8(Fddd)]

-2.25623

-2.25715

icsd-182587-[Nickeline-NiAs]

-2.24416

-2.2436

icsd-26482-[N2(cP8)]

-2.23273

-2.22967

icsd-52501-[Te(mP4)]

-2.23239

-2.23088

icsd-616526-[As]

-2.23217

-2.23239

icsd-109027-[Sr(HP)]

-2.23214

-2.22897

icsd-181082-[C(P1)]

-2.23214

-2.22898

icsd-43211-[Po(alpha)]

-2.23214

-2.22896

icsd-182732-[BN(P1)]

-2.23213

-2.22897

icsd-162242-[Ca(III)]

-2.2321

-2.23042

icsd-28540-[H2]

-2.23193

-2.23052

icsd-189436-[B(tP50)]

-2.21122

-2.21105

icsd-88815-[Graphite(oS16)]

-2.20593

-2.20836

icsd-26463-[S12]

-2.1698

-2.16984

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

-2.16232

-2.16247

icsd-31170-[C(P63mc)]

-2.14345

-2.14461

icsd-193439-[Graphite(2H)]

-2.14316

-2.14432

icsd-245956-[Ge]

-2.07722

-2.07672

icsd-88820-[Si(HP)]

-2.07683

-2.07796

icsd-173517-[Ge(HP)]

-2.03191

-2.0319

icsd-185973-[C3N2]

-1.99589

-1.99503

icsd-31829-[Graphite(3R)]

-1.98879

-1.98957

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

-1.98875

-1.98736

icsd-167204-[Ge(hP8)]

-1.98705

-1.98813

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

-1.98166

-1.98248

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

-1.96873

-1.9683

icsd-245950-[Ge(cF136)]

-1.94822

-1.94849

Lattice constants

Lattice constants [fcc] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

110.1801

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

55.5826

3.8163

3.8163

3.8163

90.0

90.0

90.0
Lattice constants [hcp] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

55.5185

3.3934

3.3934

5.5672

90.0

90.0

120.0
Lattice constants [sc] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

29.5021

3.0899

3.0899

3.0899

90.0

90.0

90.0
Lattice constants [diamond] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

303.3765

6.7194

6.7194

6.7194

90.0

90.0

90.0
Lattice constants [Ga] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

28.4869

3.259

3.259

3.097

90.0

90.0

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

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

112.0834

3.1632

10.6306

3.3332

90.0

90.0

90.0
Lattice constants [In] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

55.0434

3.325

3.325

4.9786

90.0

90.0

90.0
Lattice constants [Sn] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

115.1064

6.0264

6.0264

3.1694

90.0

90.0

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

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

55.5561

3.9406

3.9406

3.5776

90.0

90.0

90.0

Elastic constants

Elastic constants [fcc]

1

2

3

4

5

6

33.4

34.9

34.9

0.0

0.0

0.0

34.9

33.4

34.9

0.0

0.0

0.0

34.9

34.9

33.4

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

7.5
Elastic constants [bcc]

1

2

3

4

5

6

35.8

35.1

35.1

0.0

0.0

0.0

35.1

35.8

35.1

0.0

0.0

0.0

35.1

35.1

35.8

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 [hcp]

1

2

3

4

5

6

42.4

32.3

26.4

0.0

0.0

0.0

32.3

42.4

26.4

0.0

0.0

0.0

26.4

26.4

51.2

0.0

0.0

0.0

0.0

0.0

0.0

2.8

0.0

0.0

0.0

0.0

0.0

0.0

2.8

0.0

0.0

0.0

0.0

0.0

0.0

5.1
Elastic constants [sc]

1

2

3

4

5

6

72.9

9.9

9.9

0.0

0.0

0.0

9.9

72.9

9.9

0.0

0.0

0.0

9.9

9.9

72.9

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

14.1

24.3

24.3

0.0

0.0

0.0

24.3

14.1

24.3

0.0

0.0

0.0

24.3

24.3

14.1

0.0

0.0

0.0

0.0

0.0

0.0

20.1

0.0

0.0

0.0

0.0

0.0

0.0

20.1

0.0

0.0

0.0

0.0

0.0

0.0

20.1
Elastic constants [Ga]

1

2

3

4

5

6

71.7

9.2

9.2

0.0

0.0

0.0

9.2

51.7

34.9

0.0

0.0

0.0

9.2

34.9

51.7

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

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

56.1

18.8

18.7

0.0

0.0

0.0

18.8

42.7

37.2

0.0

0.0

0.0

18.7

37.2

48.4

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

4.7

0.0

0.0

0.0

0.0

0.0

0.0

4.5
Elastic constants [In]

1

2

3

4

5

6

43.9

23.3

32.4

0.0

0.0

0.0

23.3

43.9

32.4

0.0

0.0

0.0

32.4

32.4

38.8

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

6.9

0.0

0.0

0.0

0.0

0.0

0.0

1.5
Elastic constants [Sn]

1

2

3

4

5

6

64.4

11.7

18.3

0.0

0.0

0.0

11.7

64.4

18.3

0.0

0.0

0.0

18.3

18.3

59.7

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

34.1

38.2

32.8

0.0

0.0

0.0

38.2

34.1

32.8

0.0

0.0

0.0

32.8

32.8

37.9

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

12.8