polymlp-00035 (In-2024-06-05)

Energy distribution

../../../../_images/distribution2472.png

Prototype structure energy

../../../../_images/polymlp_icsd_pred297.png

Equation of state

../../../../_images/polymlp_eos297.png

Equation of state for each structure

../../../../_images/polymlp_eos_sep297.png

Phonon density of states

../../../../_images/polymlp_phonon_dos297.png

Prototype structure energy

Prototype structure energy

Prototype

MLP (eV/atom)

DFT (eV/atom)

icsd-104296-[Hg(LT)]

-2.33162

-2.33156

icsd-52914-[ccp-Cu]

-2.33162

-2.33187

icsd-653045-[Se(gamma)]

-2.33155

-2.33234

icsd-194468-[I2]

-2.33151

-2.33315

icsd-248500-[O2(mS4)]

-2.33142

-2.33125

icsd-57192-[Cs(tP8)]

-2.33136

-2.33341

icsd-189786-[Si(oS16)]

-2.33134

-2.33339

icsd-108682-[Pr(hP6)]

-2.33131

-2.33133

icsd-168172-[I(Immm)]

-2.33129

-2.33201

icsd-639810-[In]

-2.33125

-2.33202

icsd-157920-[IrV]

-2.33123

-2.32804

icsd-236858-[O8]

-2.33117

-2.33195

icsd-652633-[Sm]

-2.32867

-2.32619

icsd-31692-[Pu(mP16)]

-2.32646

-2.3275

icsd-652876-[hcp-Mg]

-2.32639

-2.32631

icsd-653381-[U]

-2.32625

-2.32418

icsd-189460-[MnP]

-2.32584

-2.32479

icsd-30606-[Se(beta)]

-2.32567

-2.32601

icsd-52412-[Sc]

-2.32241

-2.32204

icsd-653719-[Bi]

-2.32214

-2.32189

icsd-246446-[Bi(III)]

-2.3221

-2.32567

icsd-248474-[Pu(oF8)]

-2.32197

-2.32383

icsd-43216-[Sn(tI2)]

-2.32196

-2.32559

icsd-648333-[Pa]

-2.32194

-2.32556

icsd-105489-[FeB]

-2.32191

-2.32178

icsd-109012-[Li(cI16)]

-2.3214

-2.32374

icsd-76156-[bcc-W]

-2.32101

-2.31775

icsd-97742-[Sb2Te3]

-2.32085

-2.32157

icsd-644520-[N2(epsilon)]

-2.32079

-2.32332

icsd-656457-[Po(hR1)]

-2.32076

-2.32321

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

-2.31789

-2.32051

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

-2.3177

-2.31782

icsd-42679-[Sb(mP4)]

-2.31261

-2.31564

icsd-43539-[Ga(Cmcm)]

-2.31254

-2.31445

icsd-15535-[O2(hR2)]

-2.31226

-2.31332

icsd-24892-[N2]

-2.31178

-2.31412

icsd-187431-[CaHg2]

-2.31124

-2.31177

icsd-56897-[SmNiSb]

-2.31123

-2.31177

icsd-76041-[U(beta)]

-2.30817

-2.30911

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

-2.30811

-2.30944

icsd-280872-[Ta(tP30)]

-2.30807

-2.30941

icsd-642937-[Mn(cP20)]

-2.30548

-2.30753

icsd-653797-[Pu(mS34)]

-2.30427

-2.30549

icsd-27249-[CO]

-2.3038

-2.30215

icsd-108326-[Cr3Si]

-2.29793

-2.29512

icsd-165132-[B28]

-2.2921

-2.29427

icsd-609832-[P(black)]

-2.28979

-2.29076

icsd-165725-[Co(tP28)]

-2.28951

-2.28969

icsd-109018-[Cs(HP)]

-2.28677

-2.28797

icsd-2091-[Se3S5]

-2.28203

-2.28222

icsd-37090-[S6]

-2.28068

-2.29025

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

-2.28014

-2.27752

icsd-162256-[Ga]

-2.28005

-2.28051

icsd-236662-[Sn]

-2.26433

-2.26693

icsd-56503-[GaSb]

-2.2643

-2.26692

icsd-188336-[(Ca8)xCa2]

-2.26048

-2.25937

icsd-43251-[S8(Fddd)]

-2.25543

-2.25715

icsd-182587-[Nickeline-NiAs]

-2.24409

-2.2436

icsd-26482-[N2(cP8)]

-2.23254

-2.22967

icsd-52501-[Te(mP4)]

-2.23216

-2.23088

icsd-616526-[As]

-2.23187

-2.23239

icsd-109027-[Sr(HP)]

-2.23186

-2.22897

icsd-181082-[C(P1)]

-2.23186

-2.22898

icsd-43211-[Po(alpha)]

-2.23185

-2.22896

icsd-182732-[BN(P1)]

-2.23185

-2.22897

icsd-162242-[Ca(III)]

-2.23182

-2.23042

icsd-28540-[H2]

-2.23169

-2.23052

icsd-189436-[B(tP50)]

-2.20853

-2.21105

icsd-88815-[Graphite(oS16)]

-2.19616

-2.20836

icsd-26463-[S12]

-2.16761

-2.16984

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

-2.16285

-2.16247

icsd-31170-[C(P63mc)]

-2.1434

-2.14461

icsd-193439-[Graphite(2H)]

-2.14295

-2.14432

icsd-245956-[Ge]

-2.0788

-2.07672

icsd-88820-[Si(HP)]

-2.07857

-2.07796

icsd-173517-[Ge(HP)]

-2.02715

-2.0319

icsd-185973-[C3N2]

-1.99894

-1.99503

icsd-31829-[Graphite(3R)]

-1.98849

-1.98957

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

-1.98845

-1.98736

icsd-167204-[Ge(hP8)]

-1.98571

-1.98813

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

-1.98187

-1.98248

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

-1.97012

-1.9683

icsd-245950-[Ge(cF136)]

-1.94813

-1.94849

Lattice constants

Lattice constants [fcc] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

110.0874

4.7927

4.7927

4.7927

90.0

90.0

90.0
Lattice constants [bcc] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

55.5993

3.8167

3.8167

3.8167

90.0

90.0

90.0
Lattice constants [hcp] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

55.3455

3.3822

3.3822

5.5868

90.0

90.0

120.0
Lattice constants [sc] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

29.499

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

304.3623

6.7266

6.7266

6.7266

90.0

90.0

90.0
Lattice constants [Ga] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

28.4728

3.2598

3.2598

3.094

90.0

90.0

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

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

112.0616

3.1726

10.6592

3.3138

90.0

90.0

90.0
Lattice constants [In] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

55.0437

3.3889

3.3889

4.7927

90.0

90.0

90.0
Lattice constants [Sn] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

115.2525

6.0056

6.0056

3.1955

90.0

90.0

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

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

55.5057

4.0031

4.0031

3.4638

90.0

90.0

90.0

Elastic constants

Elastic constants [fcc]

1

2

3

4

5

6

35.4

33.9

33.9

0.0

0.0

0.0

33.9

35.4

33.9

0.0

0.0

0.0

33.9

33.9

35.4

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 [bcc]

1

2

3

4

5

6

27.7

32.2

32.2

0.0

0.0

0.0

32.2

27.7

32.2

0.0

0.0

0.0

32.2

32.2

27.7

0.0

0.0

0.0

0.0

0.0

0.0

9.1

0.0

0.0

0.0

0.0

0.0

0.0

9.1

0.0

0.0

0.0

0.0

0.0

0.0

9.1
Elastic constants [hcp]

1

2

3

4

5

6

42.7

31.0

27.3

0.0

0.0

0.0

31.0

42.7

27.3

0.0

0.0

0.0

27.3

27.3

48.5

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

5.8
Elastic constants [sc]

1

2

3

4

5

6

61.9

13.3

13.3

0.0

0.0

0.0

13.3

61.9

13.3

0.0

0.0

0.0

13.3

13.3

61.9

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

14.8

17.6

17.6

0.0

0.0

0.0

17.6

14.8

17.6

0.0

0.0

0.0

17.6

17.6

14.8

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

61.9

16.8

16.8

0.0

0.0

0.0

16.8

50.7

34.2

0.0

0.0

0.0

16.8

34.2

50.7

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

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

65.9

26.7

21.5

0.0

0.0

0.0

26.7

45.1

36.2

0.0

0.0

0.0

21.5

36.2

49.4

0.0

0.0

0.0

0.0

0.0

0.0

9.2

0.0

0.0

0.0

0.0

0.0

0.0

0.9

0.0

0.0

0.0

0.0

0.0

0.0

5.0
Elastic constants [In]

1

2

3

4

5

6

43.7

25.6

33.9

0.0

0.0

0.0

25.6

43.7

33.9

0.0

0.0

0.0

33.9

33.9

35.4

0.0

0.0

0.0

0.0

0.0

0.0

8.9

0.0

0.0

0.0

0.0

0.0

0.0

8.9

0.0

0.0

0.0

0.0

0.0

0.0

0.8
Elastic constants [Sn]

1

2

3

4

5

6

56.3

18.8

22.5

0.0

0.0

0.0

18.8

56.3

22.5

0.0

0.0

0.0

22.5

22.5

44.1

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

0.0

0.0

0.0

0.0

0.0

0.0

0.0
Elastic constants [Sn(tI2)]

1

2

3

4

5

6

29.2

34.9

29.1

0.0

0.0

0.0

34.9

29.2

29.1

0.0

0.0

0.0

29.1

29.1

32.8

0.0

0.0

0.0

0.0

0.0

0.0

6.0

0.0

0.0

0.0

0.0

0.0

0.0

6.0

0.0

0.0

0.0

0.0

0.0

0.0

14.1