polymlp-00285 (Ag-2024-06-05)

Energy distribution

../../../../_images/distribution2185.png

Prototype structure energy

../../../../_images/polymlp_icsd_pred10.png

Equation of state

../../../../_images/polymlp_eos10.png

Equation of state for each structure

../../../../_images/polymlp_eos_sep10.png

Phonon density of states

../../../../_images/polymlp_phonon_dos10.png

Prototype structure energy

Prototype structure energy

Prototype

MLP (eV/atom)

DFT (eV/atom)

icsd-52914-[ccp-Cu]

-2.52862

-2.52994

icsd-168172-[I(Immm)]

-2.52861

-2.52762

icsd-194468-[I2]

-2.52861

-2.52999

icsd-104296-[Hg(LT)]

-2.52861

-2.52936

icsd-57192-[Cs(tP8)]

-2.52861

-2.52894

icsd-189786-[Si(oS16)]

-2.5286

-2.52904

icsd-236858-[O8]

-2.5286

-2.52942

icsd-639810-[In]

-2.52859

-2.52767

icsd-248500-[O2(mS4)]

-2.52857

-2.52807

icsd-108682-[Pr(hP6)]

-2.52851

-2.52993

icsd-52916-[La]

-2.52652

-2.52626

icsd-161381-[K(HP)]

-2.52649

-2.52629

icsd-31170-[C(P63mc)]

-2.52648

-2.52629

icsd-652633-[Sm]

-2.52594

-2.52693

icsd-652876-[hcp-Mg]

-2.52458

-2.52459

icsd-43539-[Ga(Cmcm)]

-2.52458

-2.52452

icsd-31692-[Pu(mP16)]

-2.52458

-2.52474

icsd-653381-[U]

-2.52457

-2.5246

icsd-189460-[MnP]

-2.52457

-2.52463

icsd-42679-[Sb(mP4)]

-2.52446

-2.52459

icsd-157920-[IrV]

-2.50694

-2.50663

icsd-246446-[Bi(III)]

-2.49904

-2.50011

icsd-52412-[Sc]

-2.49903

-2.49965

icsd-105489-[FeB]

-2.499

-2.49963

icsd-648333-[Pa]

-2.49897

-2.50022

icsd-97742-[Sb2Te3]

-2.49895

-2.49911

icsd-43216-[Sn(tI2)]

-2.49889

-2.50023

icsd-109012-[Li(cI16)]

-2.49764

-2.49796

icsd-656457-[Po(hR1)]

-2.49707

-2.49843

icsd-15535-[O2(hR2)]

-2.49706

-2.49623

icsd-76156-[bcc-W]

-2.49705

-2.4954

icsd-642937-[Mn(cP20)]

-2.47946

-2.47909

icsd-30606-[Se(beta)]

-2.47785

-2.47789

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

-2.47116

-2.4714

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

-2.46655

-2.46655

icsd-76041-[U(beta)]

-2.46629

-2.46606

icsd-280872-[Ta(tP30)]

-2.46591

-2.46574

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

-2.46591

-2.46565

icsd-56897-[SmNiSb]

-2.4651

-2.46459

icsd-187431-[CaHg2]

-2.46508

-2.46452

icsd-245956-[Ge]

-2.45853

-2.45718

icsd-52501-[Te(mP4)]

-2.45792

-2.4577

icsd-653797-[Pu(mS34)]

-2.44898

-2.44941

icsd-26482-[N2(cP8)]

-2.44474

-2.44542

icsd-108326-[Cr3Si]

-2.43759

-2.43831

icsd-31829-[Graphite(3R)]

-2.42801

-2.42737

icsd-24892-[N2]

-2.42785

-2.42821

icsd-165725-[Co(tP28)]

-2.4264

-2.42671

icsd-189436-[B(tP50)]

-2.42256

-2.42325

icsd-609832-[P(black)]

-2.41239

-2.4127

icsd-165132-[B28]

-2.4074

-2.40714

icsd-37090-[S6]

-2.40336

-2.40442

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

-2.39531

-2.39473

icsd-644520-[N2(epsilon)]

-2.35893

-2.3592

icsd-28540-[H2]

-2.34961

-2.34928

icsd-2091-[Se3S5]

-2.34752

-2.34743

icsd-162242-[Ca(III)]

-2.34165

-2.34082

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

-2.34163

-2.34055

icsd-109018-[Cs(HP)]

-2.32939

-2.32888

icsd-653719-[Bi]

-2.2994

-2.29889

icsd-162256-[Ga]

-2.29428

-2.29442

icsd-56503-[GaSb]

-2.28936

-2.29003

icsd-236662-[Sn]

-2.28935

-2.29002

icsd-43251-[S8(Fddd)]

-2.27212

-2.27222

icsd-188336-[(Ca8)xCa2]

-2.26372

-2.26326

icsd-62747-[B(hR12)]

-2.23156

-2.23206

icsd-182587-[Nickeline-NiAs]

-2.22535

-2.22528

icsd-616526-[As]

-2.19748

-2.19821

icsd-109027-[Sr(HP)]

-2.19746

-2.19821

icsd-653045-[Se(gamma)]

-2.19746

-2.19819

icsd-182732-[BN(P1)]

-2.19746

-2.19825

icsd-43211-[Po(alpha)]

-2.19746

-2.19821

icsd-181082-[C(P1)]

-2.19746

-2.19821

icsd-88815-[Graphite(oS16)]

-2.15816

-2.15829

icsd-185973-[C3N2]

-2.10331

-2.10343

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

-2.0853

-2.0842

icsd-26463-[S12]

-2.07189

-2.0723

icsd-193439-[Graphite(2H)]

-1.94264

-1.94247

icsd-88820-[Si(HP)]

-1.85429

-1.85475

icsd-173517-[Ge(HP)]

-1.82211

-1.82199

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

-1.74986

-1.75006

icsd-167204-[Ge(hP8)]

-1.7486

-1.74861

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

-1.74751

-1.74719

icsd-27249-[CO]

-1.74751

-1.74713

icsd-245950-[Ge(cF136)]

-1.7451

-1.74528

Lattice constants

Lattice constants [Sn(tI2)] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

35.8775

3.4126

3.4126

3.0807

90.0

90.0

90.0
Lattice constants [Sn] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

78.7189

5.3197

5.3197

2.7816

90.0

90.0

90.0
Lattice constants [Bi] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

35.8775

3.4126

3.4126

3.0807

90.0

90.0

90.0
Lattice constants [Sm] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

160.3288

2.9263

2.9263

21.6196

90.0

90.0

120.0
Lattice constants [La] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

71.2366

2.9277

2.9277

9.5964

90.0

90.0

120.0
Lattice constants [diamond] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

238.9368

6.2053

6.2053

6.2053

90.0

90.0

90.0
Lattice constants [sc] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

20.7233

2.7468

2.7468

2.7468

90.0

90.0

90.0
Lattice constants [fcc] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

71.1527

4.1438

4.1438

4.1438

90.0

90.0

90.0
Lattice constants [bcc] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

35.8504

3.2973

3.2973

3.2973

90.0

90.0

90.0
Lattice constants [hcp] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

35.657

2.9259

2.9259

4.8096

90.0

90.0

120.0

Elastic constants

Elastic constants [Sn(tI2)]

1

2

3

4

5

6

83.5

101.1

86.9

0.0

0.0

0.0

101.1

83.5

86.9

0.0

0.0

0.0

86.9

86.9

107.4

0.0

0.0

0.0

0.0

0.0

0.0

47.1

0.0

0.0

0.0

0.0

0.0

0.0

47.1

0.0

0.0

0.0

0.0

0.0

0.0

61.6
Elastic constants [Sn]

1

2

3

4

5

6

176.6

14.3

28.6

0.0

0.0

0.0

14.3

176.6

28.6

0.0

0.0

0.0

28.6

28.6

185.4

0.0

0.0

0.0

0.0

0.0

0.0

0.4

0.0

0.0

0.0

0.0

0.0

0.0

0.4

0.0

0.0

0.0

0.0

0.0

0.0

0.0
Elastic constants [Bi]

1

2

3

4

5

6

153.9

30.8

86.9

0.0

0.0

0.0

30.8

153.9

86.9

0.0

0.0

0.0

86.9

86.9

107.4

0.0

0.0

0.0

0.0

0.0

0.0

46.9

0.0

0.0

0.0

0.0

0.0

0.0

46.9

0.0

0.0

0.0

0.0

0.0

0.0

0.0
Elastic constants [Sm]

1

2

3

4

5

6

143.4

78.1

65.7

4.6

0.0

0.0

78.1

143.4

65.7

0.0

0.0

0.0

65.7

65.7

155.3

0.0

0.0

0.0

4.6

0.0

0.0

22.7

0.0

0.0

0.0

0.0

0.0

0.0

22.7

4.6

0.0

0.0

0.0

0.0

4.6

32.6
Elastic constants [La]

1

2

3

4

5

6

144.8

77.2

63.7

0.0

0.0

0.0

77.2

144.8

63.7

0.0

0.0

0.0

63.7

63.7

150.2

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

22.9

0.0

0.0

0.0

0.0

0.0

0.0

33.7
Elastic constants [diamond]

1

2

3

4

5

6

25.7

33.4

33.4

0.0

0.0

0.0

33.4

25.7

33.4

0.0

0.0

0.0

33.4

33.4

25.7

0.0

0.0

0.0

0.0

0.0

0.0

22.3

0.0

0.0

0.0

0.0

0.0

0.0

22.3

0.0

0.0

0.0

0.0

0.0

0.0

22.3
Elastic constants [sc]

1

2

3

4

5

6

185.9

10.0

10.0

0.0

0.0

0.0

10.0

185.9

10.0

0.0

0.0

0.0

10.0

10.0

185.9

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

113.7

83.7

83.7

0.0

0.0

0.0

83.7

113.7

83.7

0.0

0.0

0.0

83.7

83.7

113.7

0.0

0.0

0.0

0.0

0.0

0.0

43.0

0.0

0.0

0.0

0.0

0.0

0.0

43.0

0.0

0.0

0.0

0.0

0.0

0.0

43.0
Elastic constants [bcc]

1

2

3

4

5

6

82.4

94.5

94.5

0.0

0.0

0.0

94.5

82.4

94.5

0.0

0.0

0.0

94.5

94.5

82.4

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

143.0

76.8

62.8

0.0

0.0

0.0

76.8

143.0

62.8

0.0

0.0

0.0

62.8

62.8

153.8

0.0

0.0

0.0

0.0

0.0

0.0

23.1

0.0

0.0

0.0

0.0

0.0

0.0

23.1

0.0

0.0

0.0

0.0

0.0

0.0

33.1