polymlp-00072 (Ag-2024-06-05)

Energy distribution

../../../../_images/distribution2178.png

Prototype structure energy

../../../../_images/polymlp_icsd_pred3.png

Equation of state

../../../../_images/polymlp_eos3.png

Equation of state for each structure

../../../../_images/polymlp_eos_sep3.png

Phonon density of states

../../../../_images/polymlp_phonon_dos3.png

Prototype structure energy

Prototype structure energy

Prototype

MLP (eV/atom)

DFT (eV/atom)

icsd-104296-[Hg(LT)]

-2.52857

-2.52936

icsd-639810-[In]

-2.52857

-2.52767

icsd-236858-[O8]

-2.52856

-2.52942

icsd-168172-[I(Immm)]

-2.52856

-2.52762

icsd-194468-[I2]

-2.52853

-2.52999

icsd-57192-[Cs(tP8)]

-2.52852

-2.52894

icsd-52914-[ccp-Cu]

-2.52851

-2.52994

icsd-189786-[Si(oS16)]

-2.5285

-2.52904

icsd-248500-[O2(mS4)]

-2.5285

-2.52807

icsd-108682-[Pr(hP6)]

-2.52846

-2.52993

icsd-52916-[La]

-2.52655

-2.52626

icsd-161381-[K(HP)]

-2.52652

-2.52629

icsd-31170-[C(P63mc)]

-2.52652

-2.52629

icsd-652633-[Sm]

-2.52596

-2.52693

icsd-31692-[Pu(mP16)]

-2.52468

-2.52474

icsd-189460-[MnP]

-2.52467

-2.52463

icsd-652876-[hcp-Mg]

-2.52465

-2.52459

icsd-43539-[Ga(Cmcm)]

-2.52463

-2.52452

icsd-653381-[U]

-2.52463

-2.5246

icsd-42679-[Sb(mP4)]

-2.5245

-2.52459

icsd-157920-[IrV]

-2.50685

-2.50663

icsd-52412-[Sc]

-2.49901

-2.49965

icsd-246446-[Bi(III)]

-2.499

-2.50011

icsd-648333-[Pa]

-2.49895

-2.50022

icsd-97742-[Sb2Te3]

-2.49895

-2.49911

icsd-105489-[FeB]

-2.49893

-2.49963

icsd-43216-[Sn(tI2)]

-2.49889

-2.50023

icsd-109012-[Li(cI16)]

-2.49778

-2.49796

icsd-76156-[bcc-W]

-2.49726

-2.4954

icsd-15535-[O2(hR2)]

-2.49725

-2.49623

icsd-656457-[Po(hR1)]

-2.49724

-2.49843

icsd-642937-[Mn(cP20)]

-2.47981

-2.47909

icsd-30606-[Se(beta)]

-2.47801

-2.47789

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

-2.47001

-2.4714

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

-2.46671

-2.46655

icsd-76041-[U(beta)]

-2.46603

-2.46606

icsd-280872-[Ta(tP30)]

-2.46544

-2.46574

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

-2.46539

-2.46565

icsd-56897-[SmNiSb]

-2.46508

-2.46459

icsd-187431-[CaHg2]

-2.46499

-2.46452

icsd-52501-[Te(mP4)]

-2.45812

-2.4577

icsd-245956-[Ge]

-2.45764

-2.45718

icsd-653797-[Pu(mS34)]

-2.44893

-2.44941

icsd-26482-[N2(cP8)]

-2.44429

-2.44542

icsd-108326-[Cr3Si]

-2.43786

-2.43831

icsd-31829-[Graphite(3R)]

-2.42811

-2.42737

icsd-24892-[N2]

-2.42806

-2.42821

icsd-165725-[Co(tP28)]

-2.42661

-2.42671

icsd-189436-[B(tP50)]

-2.423

-2.42325

icsd-609832-[P(black)]

-2.41225

-2.4127

icsd-165132-[B28]

-2.40811

-2.40714

icsd-37090-[S6]

-2.40493

-2.40442

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

-2.39524

-2.39473

icsd-644520-[N2(epsilon)]

-2.3588

-2.3592

icsd-28540-[H2]

-2.34932

-2.34928

icsd-2091-[Se3S5]

-2.34892

-2.34743

icsd-162242-[Ca(III)]

-2.34167

-2.34082

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

-2.3416

-2.34055

icsd-109018-[Cs(HP)]

-2.32892

-2.32888

icsd-653719-[Bi]

-2.29917

-2.29889

icsd-162256-[Ga]

-2.2939

-2.29442

icsd-56503-[GaSb]

-2.28932

-2.29003

icsd-236662-[Sn]

-2.28932

-2.29002

icsd-43251-[S8(Fddd)]

-2.27226

-2.27222

icsd-188336-[(Ca8)xCa2]

-2.26417

-2.26326

icsd-62747-[B(hR12)]

-2.23165

-2.23206

icsd-182587-[Nickeline-NiAs]

-2.22561

-2.22528

icsd-616526-[As]

-2.19731

-2.19821

icsd-181082-[C(P1)]

-2.1973

-2.19821

icsd-43211-[Po(alpha)]

-2.1973

-2.19821

icsd-109027-[Sr(HP)]

-2.19729

-2.19821

icsd-653045-[Se(gamma)]

-2.19729

-2.19819

icsd-182732-[BN(P1)]

-2.19728

-2.19825

icsd-88815-[Graphite(oS16)]

-2.15734

-2.15829

icsd-185973-[C3N2]

-2.10175

-2.10343

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

-2.08537

-2.0842

icsd-26463-[S12]

-2.07077

-2.0723

icsd-193439-[Graphite(2H)]

-1.94272

-1.94247

icsd-88820-[Si(HP)]

-1.85415

-1.85475

icsd-173517-[Ge(HP)]

-1.81965

-1.82199

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

-1.74998

-1.75006

icsd-167204-[Ge(hP8)]

-1.74913

-1.74861

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

-1.74752

-1.74719

icsd-27249-[CO]

-1.74748

-1.74713

icsd-245950-[Ge(cF136)]

-1.74527

-1.74528

Lattice constants

Lattice constants [Sn(tI2)] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

35.9649

3.416

3.416

3.0821

90.0

90.0

90.0
Lattice constants [Sn] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

78.9029

5.3241

5.3241

2.7835

90.0

90.0

90.0
Lattice constants [Bi] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

35.9649

3.416

3.416

3.0821

90.0

90.0

90.0
Lattice constants [Sm] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

160.8908

2.9304

2.9304

21.6341

90.0

90.0

120.0
Lattice constants [La] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

71.5019

2.9313

2.9313

9.6091

90.0

90.0

120.0
Lattice constants [diamond] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

239.7083

6.2119

6.2119

6.2119

90.0

90.0

90.0
Lattice constants [sc] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

20.8043

2.7503

2.7503

2.7503

90.0

90.0

90.0
Lattice constants [fcc] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

71.4136

4.1488

4.1488

4.1488

90.0

90.0

90.0
Lattice constants [bcc] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

35.9475

3.3003

3.3003

3.3003

90.0

90.0

90.0
Lattice constants [hcp] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

35.7606

2.9289

2.9289

4.8135

90.0

90.0

120.0

Elastic constants

Elastic constants [Sn(tI2)]

1

2

3

4

5

6

76.8

96.8

81.3

0.0

0.0

0.0

96.8

76.8

81.3

0.0

0.0

0.0

81.3

81.3

99.3

0.0

0.0

0.0

0.0

0.0

0.0

46.6

0.0

0.0

0.0

0.0

0.0

0.0

46.6

0.0

0.0

0.0

0.0

0.0

0.0

61.4
Elastic constants [Sn]

1

2

3

4

5

6

163.5

17.0

29.9

0.0

0.0

0.0

17.0

163.5

29.9

0.0

0.0

0.0

29.9

29.9

172.4

0.0

0.0

0.0

0.0

0.0

0.0

0.2

0.0

0.0

0.0

0.0

0.0

0.0

0.2

0.0

0.0

0.0

0.0

0.0

0.0

0.0
Elastic constants [Bi]

1

2

3

4

5

6

148.3

25.3

81.3

0.0

0.0

0.0

25.3

148.3

81.3

0.0

0.0

0.0

81.3

81.3

99.3

0.0

0.0

0.0

0.0

0.0

0.0

46.6

0.0

0.0

0.0

0.0

0.0

0.0

46.6

0.0

0.0

0.0

0.0

0.0

0.0

0.0
Elastic constants [Sm]

1

2

3

4

5

6

134.6

69.7

58.3

4.0

0.0

0.0

69.7

134.6

58.3

0.0

0.0

0.0

58.3

58.3

143.4

0.0

0.0

0.0

4.0

0.0

0.0

22.8

0.0

0.0

0.0

0.0

0.0

0.0

22.8

4.0

0.0

0.0

0.0

0.0

4.0

32.5
Elastic constants [La]

1

2

3

4

5

6

134.0

69.4

58.6

0.0

0.0

0.0

69.4

134.0

58.6

0.0

0.0

0.0

58.6

58.6

143.0

0.0

0.0

0.0

0.0

0.0

0.0

22.8

0.0

0.0

0.0

0.0

0.0

0.0

22.8

0.0

0.0

0.0

0.0

0.0

0.0

32.3
Elastic constants [diamond]

1

2

3

4

5

6

24.0

32.7

32.7

0.0

0.0

0.0

32.7

24.0

32.7

0.0

0.0

0.0

32.7

32.7

24.0

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 [sc]

1

2

3

4

5

6

160.5

12.3

12.3

0.0

0.0

0.0

12.3

160.5

12.3

0.0

0.0

0.0

12.3

12.3

160.5

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

105.2

77.1

77.1

0.0

0.0

0.0

77.1

105.2

77.1

0.0

0.0

0.0

77.1

77.1

105.2

0.0

0.0

0.0

0.0

0.0

0.0

40.5

0.0

0.0

0.0

0.0

0.0

0.0

40.5

0.0

0.0

0.0

0.0

0.0

0.0

40.5
Elastic constants [bcc]

1

2

3

4

5

6

78.8

89.9

89.9

0.0

0.0

0.0

89.9

78.8

89.9

0.0

0.0

0.0

89.9

89.9

78.8

0.0

0.0

0.0

0.0

0.0

0.0

53.7

0.0

0.0

0.0

0.0

0.0

0.0

53.7

0.0

0.0

0.0

0.0

0.0

0.0

53.7
Elastic constants [hcp]

1

2

3

4

5

6

135.9

70.4

58.1

0.0

0.0

0.0

70.4

135.9

58.1

0.0

0.0

0.0

58.1

58.1

145.2

0.0

0.0

0.0

0.0

0.0

0.0

22.7

0.0

0.0

0.0

0.0

0.0

0.0

22.7

0.0

0.0

0.0

0.0

0.0

0.0

32.7