polymlp-00008-hybrid-0007 (Ag-2024-06-06-hybrid)

Energy distribution

../../../../_images/distribution2189.png

Prototype structure energy

../../../../_images/polymlp_icsd_pred14.png

Equation of state

../../../../_images/polymlp_eos14.png

Equation of state for each structure

../../../../_images/polymlp_eos_sep14.png

Phonon density of states

../../../../_images/polymlp_phonon_dos14.png

Prototype structure energy

Prototype structure energy

Prototype

MLP (eV/atom)

DFT (eV/atom)

icsd-104296-[Hg(LT)]

-2.52861

-2.52936

icsd-639810-[In]

-2.5286

-2.52767

icsd-236858-[O8]

-2.5286

-2.52942

icsd-168172-[I(Immm)]

-2.52859

-2.52762

icsd-194468-[I2]

-2.52857

-2.52999

icsd-57192-[Cs(tP8)]

-2.52855

-2.52894

icsd-52914-[ccp-Cu]

-2.52854

-2.52994

icsd-189786-[Si(oS16)]

-2.52854

-2.52904

icsd-248500-[O2(mS4)]

-2.52853

-2.52807

icsd-108682-[Pr(hP6)]

-2.5285

-2.52993

icsd-52916-[La]

-2.52645

-2.52626

icsd-31170-[C(P63mc)]

-2.52642

-2.52629

icsd-161381-[K(HP)]

-2.52642

-2.52629

icsd-652633-[Sm]

-2.52585

-2.52693

icsd-31692-[Pu(mP16)]

-2.52453

-2.52474

icsd-189460-[MnP]

-2.52453

-2.52463

icsd-652876-[hcp-Mg]

-2.52448

-2.52459

icsd-43539-[Ga(Cmcm)]

-2.52447

-2.52452

icsd-653381-[U]

-2.52446

-2.5246

icsd-42679-[Sb(mP4)]

-2.52432

-2.52459

icsd-157920-[IrV]

-2.50674

-2.50663

icsd-52412-[Sc]

-2.49898

-2.49965

icsd-246446-[Bi(III)]

-2.49896

-2.50011

icsd-97742-[Sb2Te3]

-2.49892

-2.49911

icsd-648333-[Pa]

-2.49892

-2.50022

icsd-105489-[FeB]

-2.49888

-2.49963

icsd-43216-[Sn(tI2)]

-2.49885

-2.50023

icsd-109012-[Li(cI16)]

-2.49785

-2.49796

icsd-76156-[bcc-W]

-2.49736

-2.4954

icsd-15535-[O2(hR2)]

-2.49734

-2.49623

icsd-656457-[Po(hR1)]

-2.49733

-2.49843

icsd-642937-[Mn(cP20)]

-2.47963

-2.47909

icsd-30606-[Se(beta)]

-2.47821

-2.47789

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

-2.47005

-2.4714

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

-2.46643

-2.46655

icsd-76041-[U(beta)]

-2.46625

-2.46606

icsd-280872-[Ta(tP30)]

-2.46587

-2.46574

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

-2.46579

-2.46565

icsd-56897-[SmNiSb]

-2.465

-2.46459

icsd-187431-[CaHg2]

-2.46491

-2.46452

icsd-52501-[Te(mP4)]

-2.45835

-2.4577

icsd-245956-[Ge]

-2.4568

-2.45718

icsd-653797-[Pu(mS34)]

-2.44937

-2.44941

icsd-26482-[N2(cP8)]

-2.44442

-2.44542

icsd-108326-[Cr3Si]

-2.43773

-2.43831

icsd-31829-[Graphite(3R)]

-2.42799

-2.42737

icsd-24892-[N2]

-2.42797

-2.42821

icsd-165725-[Co(tP28)]

-2.4264

-2.42671

icsd-189436-[B(tP50)]

-2.42294

-2.42325

icsd-609832-[P(black)]

-2.4122

-2.4127

icsd-165132-[B28]

-2.40719

-2.40714

icsd-37090-[S6]

-2.40244

-2.40442

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

-2.39533

-2.39473

icsd-644520-[N2(epsilon)]

-2.35877

-2.3592

icsd-28540-[H2]

-2.34926

-2.34928

icsd-2091-[Se3S5]

-2.34837

-2.34743

icsd-162242-[Ca(III)]

-2.3416

-2.34082

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

-2.34151

-2.34055

icsd-109018-[Cs(HP)]

-2.32915

-2.32888

icsd-653719-[Bi]

-2.29951

-2.29889

icsd-162256-[Ga]

-2.29435

-2.29442

icsd-56503-[GaSb]

-2.28907

-2.29003

icsd-236662-[Sn]

-2.28906

-2.29002

icsd-43251-[S8(Fddd)]

-2.27229

-2.27222

icsd-188336-[(Ca8)xCa2]

-2.26374

-2.26326

icsd-62747-[B(hR12)]

-2.23159

-2.23206

icsd-182587-[Nickeline-NiAs]

-2.22551

-2.22528

icsd-616526-[As]

-2.19745

-2.19821

icsd-181082-[C(P1)]

-2.19744

-2.19821

icsd-43211-[Po(alpha)]

-2.19744

-2.19821

icsd-109027-[Sr(HP)]

-2.19743

-2.19821

icsd-653045-[Se(gamma)]

-2.19743

-2.19819

icsd-182732-[BN(P1)]

-2.19742

-2.19825

icsd-88815-[Graphite(oS16)]

-2.15802

-2.15829

icsd-185973-[C3N2]

-2.10313

-2.10343

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

-2.08533

-2.0842

icsd-26463-[S12]

-2.07242

-2.0723

icsd-193439-[Graphite(2H)]

-1.9428

-1.94247

icsd-88820-[Si(HP)]

-1.85433

-1.85475

icsd-173517-[Ge(HP)]

-1.82324

-1.82199

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

-1.74997

-1.75006

icsd-167204-[Ge(hP8)]

-1.74889

-1.74861

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

-1.74755

-1.74719

icsd-27249-[CO]

-1.7475

-1.74713

icsd-245950-[Ge(cF136)]

-1.74515

-1.74528

Lattice constants

Lattice constants [Sn(tI2)] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

35.9819

3.4164

3.4164

3.0828

90.0

90.0

90.0
Lattice constants [Sn] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

79.0382

5.3286

5.3286

2.7836

90.0

90.0

90.0
Lattice constants [Bi] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

35.9819

3.4164

3.4164

3.0828

90.0

90.0

90.0
Lattice constants [Sm] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

160.7931

2.9314

2.9314

21.6072

90.0

90.0

120.0
Lattice constants [La] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

71.4499

2.932

2.932

9.5974

90.0

90.0

120.0
Lattice constants [diamond] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

239.8668

6.2133

6.2133

6.2133

90.0

90.0

90.0
Lattice constants [sc] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

20.7923

2.7498

2.7498

2.7498

90.0

90.0

90.0
Lattice constants [fcc] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

71.395

4.1485

4.1485

4.1485

90.0

90.0

90.0
Lattice constants [bcc] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

35.9605

3.3007

3.3007

3.3007

90.0

90.0

90.0
Lattice constants [hcp] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

35.7467

2.9305

2.9305

4.8065

90.0

90.0

120.0

Elastic constants

Elastic constants [Sn(tI2)]

1

2

3

4

5

6

81.6

99.8

86.9

0.0

0.0

0.0

99.8

81.6

86.9

0.0

0.0

0.0

86.9

86.9

105.7

0.0

0.0

0.0

0.0

0.0

0.0

46.0

0.0

0.0

0.0

0.0

0.0

0.0

46.0

0.0

0.0

0.0

0.0

0.0

0.0

59.1
Elastic constants [Sn]

1

2

3

4

5

6

165.1

19.4

31.0

0.0

0.0

0.0

19.4

165.1

31.0

0.0

0.0

0.0

31.0

31.0

175.2

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

0.0

0.0

0.0

0.0

0.0

0.0

0.0
Elastic constants [Bi]

1

2

3

4

5

6

149.7

31.8

86.9

0.0

0.0

0.0

31.8

149.7

86.9

0.0

0.0

0.0

86.9

86.9

105.7

0.0

0.0

0.0

0.0

0.0

0.0

46.1

0.0

0.0

0.0

0.0

0.0

0.0

46.1

0.0

0.0

0.0

0.0

0.0

0.0

0.0
Elastic constants [Sm]

1

2

3

4

5

6

135.5

72.4

62.8

4.1

0.0

0.0

72.4

135.6

62.8

0.0

0.0

0.0

62.8

62.8

148.7

0.0

0.0

0.0

4.1

0.0

0.0

23.1

0.0

0.0

0.0

0.0

0.0

0.0

23.2

4.1

0.0

0.0

0.0

0.0

4.1

31.7
Elastic constants [La]

1

2

3

4

5

6

134.9

72.0

62.9

0.0

0.0

0.0

72.0

135.0

63.0

0.0

0.0

0.0

62.9

63.0

147.3

0.0

0.0

0.0

0.0

0.0

0.0

23.2

0.0

0.0

0.0

0.0

0.0

0.0

23.2

0.0

0.0

0.0

0.0

0.0

0.0

31.6
Elastic constants [diamond]

1

2

3

4

5

6

26.0

33.9

33.9

0.0

0.0

0.0

33.9

26.0

33.9

0.0

0.0

0.0

33.9

33.9

26.0

0.0

0.0

0.0

0.0

0.0

0.0

22.1

0.0

0.0

0.0

0.0

0.0

0.0

22.1

0.0

0.0

0.0

0.0

0.0

0.0

22.1
Elastic constants [sc]

1

2

3

4

5

6

168.9

15.5

15.5

0.0

0.0

0.0

15.5

168.9

15.5

0.0

0.0

0.0

15.5

15.5

168.9

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 [fcc]

1

2

3

4

5

6

110.3

81.5

81.5

0.0

0.0

0.0

81.5

110.3

81.5

0.0

0.0

0.0

81.5

81.5

110.3

0.0

0.0

0.0

0.0

0.0

0.0

40.3

0.0

0.0

0.0

0.0

0.0

0.0

40.3

0.0

0.0

0.0

0.0

0.0

0.0

40.3
Elastic constants [bcc]

1

2

3

4

5

6

84.6

94.7

94.7

0.0

0.0

0.0

94.7

84.6

94.7

0.0

0.0

0.0

94.7

94.7

84.6

0.0

0.0

0.0

0.0

0.0

0.0

53.5

0.0

0.0

0.0

0.0

0.0

0.0

53.5

0.0

0.0

0.0

0.0

0.0

0.0

53.5
Elastic constants [hcp]

1

2

3

4

5

6

136.8

73.4

62.6

0.0

0.0

0.0

73.4

136.9

62.6

0.0

0.0

0.0

62.6

62.6

151.3

0.0

0.0

0.0

0.0

0.0

0.0

23.3

0.0

0.0

0.0

0.0

0.0

0.0

23.3

0.0

0.0

0.0

0.0

0.0

0.0

31.8