polymlp-00097 (Ta-2024-07-19)

Energy distribution

../../../../_images/distribution2746.png

Prototype structure energy

../../../../_images/polymlp_icsd_pred571.png

Equation of state

../../../../_images/polymlp_eos571.png

Equation of state for each structure

../../../../_images/polymlp_eos_sep571.png

Phonon density of states

../../../../_images/polymlp_phonon_dos571.png

Prototype structure energy

Prototype structure energy

Prototype

MLP (eV/atom)

DFT (eV/atom)

icsd-656457-[Po(hR1)]

-8.19431

-8.19484

icsd-76156-[bcc-W]

-8.19431

-8.19484

icsd-246446-[Bi(III)]

-8.19431

-8.19484

icsd-648333-[Pa]

-8.19431

-8.19484

icsd-43216-[Sn(tI2)]

-8.19431

-8.19484

icsd-42679-[Sb(mP4)]

-8.19431

-8.19492

icsd-52412-[Sc]

-8.19431

-8.19492

icsd-194468-[I2]

-8.19431

-8.19513

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

-8.19431

-8.19491

icsd-157920-[IrV]

-8.19431

-8.19454

icsd-31829-[Graphite(3R)]

-8.1943

-8.19462

icsd-97742-[Sb2Te3]

-8.19429

-8.19535

icsd-109012-[Li(cI16)]

-8.19429

-8.19777

icsd-31692-[Pu(mP16)]

-8.19428

-8.19498

icsd-105489-[FeB]

-8.19427

-8.19778

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

-8.18683

-8.19558

icsd-76041-[U(beta)]

-8.18682

-8.19558

icsd-280872-[Ta(tP30)]

-8.18643

-8.19557

icsd-108326-[Cr3Si]

-8.1707

-8.16885

icsd-30606-[Se(beta)]

-8.10785

-8.10936

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

-8.10449

-8.10881

icsd-173517-[Ge(HP)]

-8.08425

-8.08174

icsd-248474-[Pu(oF8)]

-8.06372

-8.06342

icsd-57192-[Cs(tP8)]

-8.05957

-8.06575

icsd-642937-[Mn(cP20)]

-8.05766

-8.05235

icsd-52501-[Te(mP4)]

-8.05567

-8.05913

icsd-189786-[Si(oS16)]

-8.05551

-8.05934

icsd-653797-[Pu(mS34)]

-8.03759

-8.04289

icsd-168172-[I(Immm)]

-8.02972

-8.02993

icsd-639810-[In]

-8.02972

-8.02993

icsd-165725-[Co(tP28)]

-8.02923

-8.04027

icsd-2091-[Se3S5]

-8.0067

-8.01768

icsd-31170-[C(P63mc)]

-7.99985

-7.99713

icsd-182587-[Nickeline-NiAs]

-7.99977

-7.99711

icsd-653381-[U]

-7.98589

-7.9911

icsd-193439-[Graphite(2H)]

-7.97814

-7.98233

icsd-187431-[CaHg2]

-7.97185

-7.97423

icsd-56897-[SmNiSb]

-7.97185

-7.97423

icsd-52914-[ccp-Cu]

-7.94933

-7.94748

icsd-653045-[Se(gamma)]

-7.94933

-7.94773

icsd-236858-[O8]

-7.94932

-7.94764

icsd-104296-[Hg(LT)]

-7.94932

-7.94908

icsd-616526-[As]

-7.94932

-7.94707

icsd-108682-[Pr(hP6)]

-7.94895

-7.95024

icsd-248500-[O2(mS4)]

-7.94588

-7.94525

icsd-161381-[K(HP)]

-7.9298

-7.93643

icsd-52916-[La]

-7.92979

-7.93645

icsd-652633-[Sm]

-7.92323

-7.92078

icsd-652876-[hcp-Mg]

-7.91508

-7.91059

icsd-245956-[Ge]

-7.88784

-7.90267

icsd-26482-[N2(cP8)]

-7.87317

-7.87042

icsd-27249-[CO]

-7.87317

-7.87042

icsd-609832-[P(black)]

-7.78952

-7.79054

icsd-37090-[S6]

-7.72832

-7.75127

icsd-43251-[S8(Fddd)]

-7.72202

-7.72214

icsd-24892-[N2]

-7.67466

-7.67584

icsd-165132-[B28]

-7.6729

-7.67818

icsd-189460-[MnP]

-7.58841

-7.59208

icsd-644520-[N2(epsilon)]

-7.58417

-7.58784

icsd-43539-[Ga(Cmcm)]

-7.53089

-7.53401

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

-7.51123

-7.5153

icsd-162242-[Ca(III)]

-7.51122

-7.51311

icsd-162256-[Ga]

-7.51121

-7.51246

icsd-109018-[Cs(HP)]

-7.50216

-7.50813

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

-7.48585

-7.48865

icsd-189436-[B(tP50)]

-7.46286

-7.46656

icsd-653719-[Bi]

-7.44936

-7.44811

icsd-56503-[GaSb]

-7.44672

-7.44366

icsd-236662-[Sn]

-7.44671

-7.44365

icsd-62747-[B(hR12)]

-7.42565

-7.43125

icsd-43211-[Po(alpha)]

-7.08855

-7.09108

icsd-181082-[C(P1)]

-7.08855

-7.09108

icsd-109027-[Sr(HP)]

-7.08855

-7.09106

icsd-188336-[(Ca8)xCa2]

-7.08854

-7.09109

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

-7.08854

-7.09109

icsd-182732-[BN(P1)]

-7.08854

-7.09108

icsd-26463-[S12]

-6.95099

-6.96313

icsd-28540-[H2]

-6.53598

-6.53811

icsd-88820-[Si(HP)]

-6.24498

-6.24547

icsd-245950-[Ge(cF136)]

-6.02898

-6.03127

icsd-185973-[C3N2]

-5.69623

-5.69547

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

-5.36112

-5.36089

icsd-167204-[Ge(hP8)]

-5.35042

-5.34739

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

-5.32495

-5.32682

icsd-88815-[Graphite(oS16)]

-5.25446

-5.26101

Lattice constants

Lattice constants [Sn(tI2)] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

36.1788

3.3074

3.3074

3.3074

90.0

90.0

90.0
Lattice constants [Sn] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

77.4833

5.2543

5.2543

2.8066

90.0

90.0

90.0
Lattice constants [Bi] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

19.4815

2.8759

2.8759

2.7199

90.0

90.0

120.0
Lattice constants [Sm] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

167.3484

2.9109

2.9109

22.8055

90.0

90.0

120.0
Lattice constants [La] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

147.5865

2.7371

5.4847

9.8312

90.0

90.0

90.0
Lattice constants [diamond] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

221.4906

6.0504

6.0504

6.0504

90.0

90.0

90.0
Lattice constants [sc] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

20.3106

2.7284

2.7284

2.7284

90.0

90.0

90.0
Lattice constants [fcc] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

74.5304

4.2083

4.2083

4.2083

90.0

90.0

90.0
Lattice constants [bcc] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

36.1788

3.3074

3.3074

3.3074

90.0

90.0

90.0
Lattice constants [hcp] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

36.1788

3.3074

3.3074

3.3074

90.0

90.0

90.0

Elastic constants

Elastic constants [Sn(tI2)]

1

2

3

4

5

6

213.3

180.8

180.8

0.0

0.0

0.0

180.8

213.3

180.8

0.0

0.0

0.0

180.8

180.8

213.3

0.0

0.0

0.0

0.0

0.0

0.0

38.7

0.0

0.0

0.0

0.0

0.0

0.0

38.7

0.0

0.0

0.0

0.0

0.0

0.0

38.7
Elastic constants [Sn]

1

2

3

4

5

6

286.6

37.7

90.3

0.0

0.0

0.0

37.7

286.6

90.3

0.0

0.0

0.0

90.3

90.3

411.3

0.0

0.0

0.0

0.0

0.0

0.0

27.6

0.0

0.0

0.0

0.0

0.0

0.0

27.6

0.0

0.0

0.0

0.0

0.0

0.0

0.0
Elastic constants [Bi]

1

2

3

4

5

6

334.8

60.0

230.6

0.0

0.0

0.0

60.0

361.1

60.0

0.0

0.0

0.0

230.6

60.0

334.8

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

51.5

0.0

0.0

0.0

0.0

0.0

0.0

0.0
Elastic constants [Sm]

1

2

3

4

5

6

198.3

234.7

194.9

11.5

0.0

0.0

234.7

198.3

194.9

0.0

0.0

0.0

194.9

194.9

323.8

0.0

0.0

0.0

11.5

0.0

0.0

0.0

0.0

0.0

0.0

0.0

0.0

0.0

0.0

11.4

0.0

0.0

0.0

0.0

11.4

0.0
Elastic constants [La]

1

2

3

4

5

6

299.2

156.4

147.0

0.0

0.0

0.0

156.4

272.2

192.7

0.0

0.0

0.0

147.0

192.7

273.8

0.0

0.0

0.0

0.0

0.0

0.0

43.1

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 [diamond]

1

2

3

4

5

6

4.8

80.9

80.9

0.0

0.0

0.0

80.9

4.8

80.9

0.0

0.0

0.0

80.9

80.9

4.8

0.0

0.0

0.0

0.0

0.0

0.0

15.6

0.0

0.0

0.0

0.0

0.0

0.0

15.6

0.0

0.0

0.0

0.0

0.0

0.0

15.6
Elastic constants [sc]

1

2

3

4

5

6

393.6

46.8

46.8

0.0

0.0

0.0

46.8

393.6

46.8

0.0

0.0

0.0

46.8

46.8

393.6

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 [fcc]

1

2

3

4

5

6

138.2

282.7

282.7

0.0

0.0

0.0

282.7

138.2

282.7

0.0

0.0

0.0

282.7

282.7

138.2

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 [bcc]

1

2

3

4

5

6

213.3

180.8

180.8

0.0

0.0

0.0

180.8

213.3

180.8

0.0

0.0

0.0

180.8

180.8

213.3

0.0

0.0

0.0

0.0

0.0

0.0

38.7

0.0

0.0

0.0

0.0

0.0

0.0

38.7

0.0

0.0

0.0

0.0

0.0

0.0

38.7
Elastic constants [hcp]

1

2

3

4

5

6

213.3

180.8

180.8

0.0

0.0

0.0

180.8

235.6

158.6

0.0

0.0

0.0

180.8

158.6

235.6

0.0

0.0

0.0

0.0

0.0

0.0

17.4

0.0

0.0

0.0

0.0

0.0

0.0

38.5

0.0

0.0

0.0

0.0

0.0

0.0

38.5