polymlp-00136-hybrid-0012 (Ag-2024-06-06-hybrid)

Energy distribution

../../../../_images/distribution2195.png

Prototype structure energy

../../../../_images/polymlp_icsd_pred20.png

Equation of state

../../../../_images/polymlp_eos20.png

Equation of state for each structure

../../../../_images/polymlp_eos_sep20.png

Phonon density of states

../../../../_images/polymlp_phonon_dos20.png

Prototype structure energy

Prototype structure energy

Prototype

MLP (eV/atom)

DFT (eV/atom)

icsd-104296-[Hg(LT)]

-2.52864

-2.52936

icsd-639810-[In]

-2.52864

-2.52767

icsd-236858-[O8]

-2.52863

-2.52942

icsd-168172-[I(Immm)]

-2.52863

-2.52762

icsd-194468-[I2]

-2.5286

-2.52999

icsd-57192-[Cs(tP8)]

-2.52859

-2.52894

icsd-52914-[ccp-Cu]

-2.52858

-2.52994

icsd-189786-[Si(oS16)]

-2.52857

-2.52904

icsd-248500-[O2(mS4)]

-2.52857

-2.52807

icsd-108682-[Pr(hP6)]

-2.52853

-2.52993

icsd-52916-[La]

-2.52648

-2.52626

icsd-161381-[K(HP)]

-2.52645

-2.52629

icsd-31170-[C(P63mc)]

-2.52645

-2.52629

icsd-652633-[Sm]

-2.526

-2.52693

icsd-31692-[Pu(mP16)]

-2.52465

-2.52474

icsd-189460-[MnP]

-2.52464

-2.52463

icsd-652876-[hcp-Mg]

-2.5246

-2.52459

icsd-43539-[Ga(Cmcm)]

-2.52459

-2.52452

icsd-653381-[U]

-2.52458

-2.5246

icsd-42679-[Sb(mP4)]

-2.52446

-2.52459

icsd-157920-[IrV]

-2.50698

-2.50663

icsd-52412-[Sc]

-2.49903

-2.49965

icsd-97742-[Sb2Te3]

-2.49903

-2.49911

icsd-648333-[Pa]

-2.49902

-2.50022

icsd-246446-[Bi(III)]

-2.49902

-2.50011

icsd-43216-[Sn(tI2)]

-2.49898

-2.50023

icsd-105489-[FeB]

-2.49896

-2.49963

icsd-109012-[Li(cI16)]

-2.49769

-2.49796

icsd-76156-[bcc-W]

-2.49715

-2.4954

icsd-15535-[O2(hR2)]

-2.49713

-2.49623

icsd-656457-[Po(hR1)]

-2.49712

-2.49843

icsd-642937-[Mn(cP20)]

-2.47944

-2.47909

icsd-30606-[Se(beta)]

-2.47763

-2.47789

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

-2.47103

-2.4714

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

-2.46646

-2.46655

icsd-76041-[U(beta)]

-2.46621

-2.46606

icsd-280872-[Ta(tP30)]

-2.46588

-2.46574

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

-2.46581

-2.46565

icsd-56897-[SmNiSb]

-2.46505

-2.46459

icsd-187431-[CaHg2]

-2.46494

-2.46452

icsd-245956-[Ge]

-2.45798

-2.45718

icsd-52501-[Te(mP4)]

-2.45783

-2.4577

icsd-653797-[Pu(mS34)]

-2.4491

-2.44941

icsd-26482-[N2(cP8)]

-2.44472

-2.44542

icsd-108326-[Cr3Si]

-2.43764

-2.43831

icsd-31829-[Graphite(3R)]

-2.428

-2.42737

icsd-24892-[N2]

-2.42789

-2.42821

icsd-165725-[Co(tP28)]

-2.42647

-2.42671

icsd-189436-[B(tP50)]

-2.42265

-2.42325

icsd-609832-[P(black)]

-2.41231

-2.4127

icsd-165132-[B28]

-2.40734

-2.40714

icsd-37090-[S6]

-2.40288

-2.40442

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

-2.39533

-2.39473

icsd-644520-[N2(epsilon)]

-2.35894

-2.3592

icsd-28540-[H2]

-2.34954

-2.34928

icsd-2091-[Se3S5]

-2.34757

-2.34743

icsd-162242-[Ca(III)]

-2.34164

-2.34082

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

-2.34153

-2.34055

icsd-109018-[Cs(HP)]

-2.32941

-2.32888

icsd-653719-[Bi]

-2.29934

-2.29889

icsd-162256-[Ga]

-2.29433

-2.29442

icsd-56503-[GaSb]

-2.2893

-2.29003

icsd-236662-[Sn]

-2.2893

-2.29002

icsd-43251-[S8(Fddd)]

-2.27224

-2.27222

icsd-188336-[(Ca8)xCa2]

-2.26381

-2.26326

icsd-62747-[B(hR12)]

-2.23163

-2.23206

icsd-182587-[Nickeline-NiAs]

-2.22549

-2.22528

icsd-616526-[As]

-2.19755

-2.19821

icsd-181082-[C(P1)]

-2.19753

-2.19821

icsd-43211-[Po(alpha)]

-2.19753

-2.19821

icsd-109027-[Sr(HP)]

-2.19753

-2.19821

icsd-653045-[Se(gamma)]

-2.19753

-2.19819

icsd-182732-[BN(P1)]

-2.19752

-2.19825

icsd-88815-[Graphite(oS16)]

-2.15813

-2.15829

icsd-185973-[C3N2]

-2.10342

-2.10343

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

-2.08536

-2.0842

icsd-26463-[S12]

-2.07193

-2.0723

icsd-193439-[Graphite(2H)]

-1.94272

-1.94247

icsd-88820-[Si(HP)]

-1.85385

-1.85475

icsd-173517-[Ge(HP)]

-1.82214

-1.82199

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

-1.74992

-1.75006

icsd-167204-[Ge(hP8)]

-1.74868

-1.74861

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

-1.7475

-1.74719

icsd-27249-[CO]

-1.74745

-1.74713

icsd-245950-[Ge(cF136)]

-1.74517

-1.74528

Lattice constants

Lattice constants [Sn(tI2)] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

35.99

3.4223

3.4223

3.0729

90.0

90.0

90.0
Lattice constants [Sn] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

79.0033

5.327

5.327

2.7841

90.0

90.0

90.0
Lattice constants [Bi] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

35.99

3.4223

3.4223

3.0729

90.0

90.0

90.0
Lattice constants [Sm] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

160.8292

2.9306

2.9306

21.6226

90.0

90.0

120.0
Lattice constants [La] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

71.4539

2.9313

2.9313

9.602

90.0

90.0

120.0
Lattice constants [diamond] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

240.0755

6.2151

6.2151

6.2151

90.0

90.0

90.0
Lattice constants [sc] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

20.792

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

71.3932

4.1484

4.1484

4.1484

90.0

90.0

90.0
Lattice constants [bcc] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

35.9618

3.3008

3.3008

3.3008

90.0

90.0

90.0
Lattice constants [hcp] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

35.7828

2.9294

2.9294

4.8148

90.0

90.0

120.0

Elastic constants

Elastic constants [Sn(tI2)]

1

2

3

4

5

6

79.3

96.3

83.9

0.0

0.0

0.0

96.3

79.3

83.9

0.0

0.0

0.0

83.9

83.9

105.0

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

58.8
Elastic constants [Sn]

1

2

3

4

5

6

171.0

14.9

28.8

0.0

0.0

0.0

14.9

171.0

28.8

0.0

0.0

0.0

28.8

28.8

177.8

0.0

0.0

0.0

0.0

0.0

0.0

0.1

0.0

0.0

0.0

0.0

0.0

0.0

0.1

0.0

0.0

0.0

0.0

0.0

0.0

0.0
Elastic constants [Bi]

1

2

3

4

5

6

146.2

29.4

83.9

0.0

0.0

0.0

29.4

146.2

83.9

0.0

0.0

0.0

83.9

83.9

105.0

0.0

0.0

0.0

0.0

0.0

0.0

46.2

0.0

0.0

0.0

0.0

0.0

0.0

46.2

0.0

0.0

0.0

0.0

0.0

0.0

0.0
Elastic constants [Sm]

1

2

3

4

5

6

136.7

71.5

62.0

3.5

0.0

0.0

71.5

136.7

62.0

0.0

0.0

0.0

62.0

62.0

143.2

0.0

0.0

0.0

3.5

0.0

0.0

23.6

0.0

0.0

0.0

0.0

0.0

0.0

23.6

3.5

0.0

0.0

0.0

0.0

3.5

32.4
Elastic constants [La]

1

2

3

4

5

6

137.2

72.4

63.0

0.0

0.0

0.0

72.4

137.2

63.0

0.0

0.0

0.0

63.0

63.0

143.8

0.0

0.0

0.0

0.0

0.0

0.0

23.4

0.0

0.0

0.0

0.0

0.0

0.0

23.5

0.0

0.0

0.0

0.0

0.0

0.0

32.3
Elastic constants [diamond]

1

2

3

4

5

6

24.4

32.8

32.8

0.0

0.0

0.0

32.8

24.4

32.8

0.0

0.0

0.0

32.8

32.8

24.4

0.0

0.0

0.0

0.0

0.0

0.0

21.6

0.0

0.0

0.0

0.0

0.0

0.0

21.6

0.0

0.0

0.0

0.0

0.0

0.0

21.6
Elastic constants [sc]

1

2

3

4

5

6

178.6

9.6

9.6

0.0

0.0

0.0

9.6

178.6

9.6

0.0

0.0

0.0

9.6

9.6

178.6

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

111.6

81.5

81.5

0.0

0.0

0.0

81.5

111.6

81.5

0.0

0.0

0.0

81.5

81.5

111.6

0.0

0.0

0.0

0.0

0.0

0.0

40.8

0.0

0.0

0.0

0.0

0.0

0.0

40.8

0.0

0.0

0.0

0.0

0.0

0.0

40.8
Elastic constants [bcc]

1

2

3

4

5

6

81.9

92.1

92.1

0.0

0.0

0.0

92.1

81.9

92.1

0.0

0.0

0.0

92.1

92.1

81.9

0.0

0.0

0.0

0.0

0.0

0.0

52.8

0.0

0.0

0.0

0.0

0.0

0.0

52.8

0.0

0.0

0.0

0.0

0.0

0.0

52.8
Elastic constants [hcp]

1

2

3

4

5

6

135.1

69.9

59.9

0.0

0.0

0.0

69.9

135.1

59.9

0.0

0.0

0.0

59.9

59.9

143.2

0.0

0.0

0.0

0.0

0.0

0.0

23.6

0.0

0.0

0.0

0.0

0.0

0.0

23.6

0.0

0.0

0.0

0.0

0.0

0.0

32.4