polymlp-00223 (In-2024-06-05)

Energy distribution

../../../../_images/distribution2482.png

Prototype structure energy

../../../../_images/polymlp_icsd_pred307.png

Equation of state

../../../../_images/polymlp_eos307.png

Equation of state for each structure

../../../../_images/polymlp_eos_sep307.png

Phonon density of states

../../../../_images/polymlp_phonon_dos307.png

Prototype structure energy

Prototype structure energy

Prototype

MLP (eV/atom)

DFT (eV/atom)

icsd-168172-[I(Immm)]

-2.3317

-2.33201

icsd-639810-[In]

-2.33166

-2.33202

icsd-57192-[Cs(tP8)]

-2.33159

-2.33341

icsd-189786-[Si(oS16)]

-2.33154

-2.33339

icsd-52914-[ccp-Cu]

-2.33152

-2.33187

icsd-194468-[I2]

-2.33152

-2.33315

icsd-104296-[Hg(LT)]

-2.33152

-2.33156

icsd-248500-[O2(mS4)]

-2.33151

-2.33125

icsd-653045-[Se(gamma)]

-2.33143

-2.33234

icsd-157920-[IrV]

-2.33129

-2.32804

icsd-236858-[O8]

-2.33124

-2.33195

icsd-108682-[Pr(hP6)]

-2.33118

-2.33133

icsd-652633-[Sm]

-2.32762

-2.32619

icsd-30606-[Se(beta)]

-2.32645

-2.32601

icsd-652876-[hcp-Mg]

-2.32585

-2.32631

icsd-31692-[Pu(mP16)]

-2.3258

-2.3275

icsd-653381-[U]

-2.32526

-2.32418

icsd-189460-[MnP]

-2.32511

-2.32479

icsd-248474-[Pu(oF8)]

-2.32427

-2.32383

icsd-109012-[Li(cI16)]

-2.32341

-2.32374

icsd-52412-[Sc]

-2.32142

-2.32204

icsd-246446-[Bi(III)]

-2.32135

-2.32567

icsd-43216-[Sn(tI2)]

-2.3213

-2.32559

icsd-648333-[Pa]

-2.32128

-2.32556

icsd-105489-[FeB]

-2.32127

-2.32178

icsd-653719-[Bi]

-2.3212

-2.32189

icsd-76156-[bcc-W]

-2.32106

-2.31775

icsd-644520-[N2(epsilon)]

-2.32085

-2.32332

icsd-656457-[Po(hR1)]

-2.32082

-2.32321

icsd-97742-[Sb2Te3]

-2.3208

-2.32157

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

-2.31804

-2.32051

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

-2.3179

-2.31782

icsd-42679-[Sb(mP4)]

-2.31485

-2.31564

icsd-43539-[Ga(Cmcm)]

-2.3139

-2.31445

icsd-15535-[O2(hR2)]

-2.31258

-2.31332

icsd-24892-[N2]

-2.31248

-2.31412

icsd-187431-[CaHg2]

-2.31145

-2.31177

icsd-56897-[SmNiSb]

-2.31145

-2.31177

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

-2.30974

-2.30944

icsd-280872-[Ta(tP30)]

-2.30973

-2.30941

icsd-76041-[U(beta)]

-2.30943

-2.30911

icsd-642937-[Mn(cP20)]

-2.30854

-2.30753

icsd-653797-[Pu(mS34)]

-2.30474

-2.30549

icsd-27249-[CO]

-2.30138

-2.30215

icsd-108326-[Cr3Si]

-2.29734

-2.29512

icsd-165132-[B28]

-2.29458

-2.29427

icsd-609832-[P(black)]

-2.29012

-2.29076

icsd-165725-[Co(tP28)]

-2.28995

-2.28969

icsd-37090-[S6]

-2.28842

-2.29025

icsd-109018-[Cs(HP)]

-2.28774

-2.28797

icsd-2091-[Se3S5]

-2.28213

-2.28222

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

-2.28

-2.27752

icsd-162256-[Ga]

-2.2799

-2.28051

icsd-56503-[GaSb]

-2.26435

-2.26692

icsd-236662-[Sn]

-2.26432

-2.26693

icsd-188336-[(Ca8)xCa2]

-2.25949

-2.25937

icsd-43251-[S8(Fddd)]

-2.25623

-2.25715

icsd-182587-[Nickeline-NiAs]

-2.24416

-2.2436

icsd-26482-[N2(cP8)]

-2.23275

-2.22967

icsd-52501-[Te(mP4)]

-2.23238

-2.23088

icsd-616526-[As]

-2.23215

-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]

-2.23191

-2.23052

icsd-189436-[B(tP50)]

-2.21119

-2.21105

icsd-88815-[Graphite(oS16)]

-2.2058

-2.20836

icsd-26463-[S12]

-2.16983

-2.16984

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

-2.16231

-2.16247

icsd-31170-[C(P63mc)]

-2.14344

-2.14461

icsd-193439-[Graphite(2H)]

-2.14315

-2.14432

icsd-245956-[Ge]

-2.07719

-2.07672

icsd-88820-[Si(HP)]

-2.07678

-2.07796

icsd-173517-[Ge(HP)]

-2.03193

-2.0319

icsd-185973-[C3N2]

-1.99601

-1.99503

icsd-31829-[Graphite(3R)]

-1.98876

-1.98957

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

-1.98872

-1.98736

icsd-167204-[Ge(hP8)]

-1.98718

-1.98813

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

-1.98167

-1.98248

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

-1.96871

-1.9683

icsd-245950-[Ge(cF136)]

-1.94821

-1.94849

Lattice constants

Lattice constants [fcc] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

110.1905

4.7942

4.7942

4.7942

90.0

90.0

90.0
Lattice constants [bcc] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

55.5819

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

55.5309

3.3932

3.3932

5.569

90.0

90.0

120.0
Lattice constants [sc] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

29.5038

3.09

3.09

3.09

90.0

90.0

90.0
Lattice constants [diamond] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

303.4096

6.7196

6.7196

6.7196

90.0

90.0

90.0
Lattice constants [Ga] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

28.4867

3.259

3.259

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

112.1357

3.1639

10.6413

3.3306

90.0

90.0

90.0
Lattice constants [In] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

55.0396

3.3241

3.3241

4.9812

90.0

90.0

90.0
Lattice constants [Sn] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

115.0988

6.0261

6.0261

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

55.5661

3.9404

3.9404

3.5788

90.0

90.0

90.0

Elastic constants

Elastic constants [fcc]

1

2

3

4

5

6

33.8

35.2

35.2

0.0

0.0

0.0

35.2

33.8

35.2

0.0

0.0

0.0

35.2

35.2

33.8

0.0

0.0

0.0

0.0

0.0

0.0

7.7

0.0

0.0

0.0

0.0

0.0

0.0

7.7

0.0

0.0

0.0

0.0

0.0

0.0

7.7
Elastic constants [bcc]

1

2

3

4

5

6

35.7

35.5

35.5

0.0

0.0

0.0

35.5

35.7

35.5

0.0

0.0

0.0

35.5

35.5

35.7

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 [hcp]

1

2

3

4

5

6

41.5

32.4

26.0

0.0

0.0

0.0

32.4

41.5

26.0

0.0

0.0

0.0

26.0

26.0

49.8

0.0

0.0

0.0

0.0

0.0

0.0

2.6

0.0

0.0

0.0

0.0

0.0

0.0

2.6

0.0

0.0

0.0

0.0

0.0

0.0

4.5
Elastic constants [sc]

1

2

3

4

5

6

72.6

9.7

9.7

0.0

0.0

0.0

9.7

72.6

9.7

0.0

0.0

0.0

9.7

9.7

72.6

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

13.0

23.8

23.8

0.0

0.0

0.0

23.8

13.0

23.8

0.0

0.0

0.0

23.8

23.8

13.0

0.0

0.0

0.0

0.0

0.0

0.0

20.3

0.0

0.0

0.0

0.0

0.0

0.0

20.3

0.0

0.0

0.0

0.0

0.0

0.0

20.3
Elastic constants [Ga]

1

2

3

4

5

6

69.6

9.3

9.3

0.0

0.0

0.0

9.3

52.0

36.0

0.0

0.0

0.0

9.3

36.0

52.0

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

0.0

0.0

0.0

0.0

0.0

0.0

0.0

0.0
Elastic constants [Ga(Cmcm)]

1

2

3

4

5

6

56.9

19.7

18.0

0.0

0.0

0.0

19.7

48.8

38.3

0.0

0.0

0.0

18.0

38.3

50.2

0.0

0.0

0.0

0.0

0.0

0.0

11.5

0.0

0.0

0.0

0.0

0.0

0.0

3.7

0.0

0.0

0.0

0.0

0.0

0.0

4.8
Elastic constants [In]

1

2

3

4

5

6

44.6

23.8

33.5

0.0

0.0

0.0

23.8

44.6

33.5

0.0

0.0

0.0

33.5

33.5

39.6

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

1.6
Elastic constants [Sn]

1

2

3

4

5

6

63.7

10.8

18.8

0.0

0.0

0.0

10.8

63.7

18.8

0.0

0.0

0.0

18.8

18.8

60.7

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

33.8

37.3

32.9

0.0

0.0

0.0

37.3

33.8

32.9

0.0

0.0

0.0

32.9

32.9

38.9

0.0

0.0

0.0

0.0

0.0

0.0

7.6

0.0

0.0

0.0

0.0

0.0

0.0

7.6

0.0

0.0

0.0

0.0

0.0

0.0

12.4