polymlp-00019 (Zn-2024-06-05)

Energy distribution

../../../../_images/distribution2822.png

Prototype structure energy

../../../../_images/polymlp_icsd_pred647.png

Equation of state

../../../../_images/polymlp_eos647.png

Equation of state for each structure

../../../../_images/polymlp_eos_sep647.png

Phonon density of states

../../../../_images/polymlp_phonon_dos647.png

Prototype structure energy

Prototype structure energy

Prototype

MLP (eV/atom)

DFT (eV/atom)

icsd-236858-[O8]

-1.09692

-1.10019

icsd-31692-[Pu(mP16)]

-1.09687

-1.09826

icsd-652876-[hcp-Mg]

-1.09683

-1.09853

icsd-653381-[U]

-1.09673

-1.09848

icsd-105489-[FeB]

-1.09657

-1.09581

icsd-652633-[Sm]

-1.09146

-1.09287

icsd-52916-[La]

-1.08922

-1.09094

icsd-31170-[C(P63mc)]

-1.08917

-1.09093

icsd-161381-[K(HP)]

-1.08914

-1.09081

icsd-52501-[Te(mP4)]

-1.08178

-1.07924

icsd-108682-[Pr(hP6)]

-1.08126

-1.07733

icsd-248500-[O2(mS4)]

-1.07966

-1.0792

icsd-42679-[Sb(mP4)]

-1.07884

-1.08086

icsd-246446-[Bi(III)]

-1.07883

-1.07886

icsd-189786-[Si(oS16)]

-1.07877

-1.07937

icsd-648333-[Pa]

-1.0787

-1.07888

icsd-43216-[Sn(tI2)]

-1.07869

-1.07888

icsd-97742-[Sb2Te3]

-1.0773

-1.07713

icsd-43539-[Ga(Cmcm)]

-1.07635

-1.07693

icsd-168172-[I(Immm)]

-1.07609

-1.07668

icsd-157920-[IrV]

-1.07602

-1.07554

icsd-104296-[Hg(LT)]

-1.07599

-1.07713

icsd-653045-[Se(gamma)]

-1.07597

-1.07552

icsd-52914-[ccp-Cu]

-1.07592

-1.07597

icsd-52412-[Sc]

-1.0759

-1.07595

icsd-639810-[In]

-1.07589

-1.07691

icsd-616526-[As]

-1.07587

-1.07564

icsd-194468-[I2]

-1.07585

-1.07533

icsd-57192-[Cs(tP8)]

-1.07585

-1.07684

icsd-642937-[Mn(cP20)]

-1.07335

-1.07156

icsd-30606-[Se(beta)]

-1.06717

-1.06413

icsd-108326-[Cr3Si]

-1.06529

-1.06504

icsd-76041-[U(beta)]

-1.06486

-1.06844

icsd-248474-[Pu(oF8)]

-1.06386

-1.06275

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

-1.06047

-1.06263

icsd-280872-[Ta(tP30)]

-1.06033

-1.06256

icsd-109012-[Li(cI16)]

-1.05802

-1.0556

icsd-653797-[Pu(mS34)]

-1.05681

-1.06008

icsd-165725-[Co(tP28)]

-1.05516

-1.058

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

-1.05423

-1.05371

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

-1.05419

-1.05222

icsd-26482-[N2(cP8)]

-1.05157

-1.05159

icsd-27249-[CO]

-1.05157

-1.05159

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

-1.03752

-1.04046

icsd-15535-[O2(hR2)]

-1.03584

-1.03743

icsd-24892-[N2]

-1.03582

-1.03699

icsd-31829-[Graphite(3R)]

-1.0358

-1.03736

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

-1.03579

-1.0369

icsd-165132-[B28]

-1.03555

-1.03431

icsd-2091-[Se3S5]

-1.02853

-1.03035

icsd-56897-[SmNiSb]

-1.01734

-1.0176

icsd-187431-[CaHg2]

-1.01497

-1.01575

icsd-76156-[bcc-W]

-1.0147

-1.0159

icsd-656457-[Po(hR1)]

-1.01402

-1.01524

icsd-644520-[N2(epsilon)]

-1.01311

-1.01508

icsd-189460-[MnP]

-1.00998

-1.01104

icsd-26463-[S12]

-1.00235

-1.00618

icsd-43251-[S8(Fddd)]

-0.99951

-1.00031

icsd-109018-[Cs(HP)]

-0.99421

-0.99371

icsd-28540-[H2]

-0.98983

-0.98962

icsd-182732-[BN(P1)]

-0.98983

-0.98938

icsd-188336-[(Ca8)xCa2]

-0.98978

-0.98935

icsd-609832-[P(black)]

-0.98975

-0.98935

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

-0.98677

-0.98703

icsd-56503-[GaSb]

-0.98672

-0.98658

icsd-162242-[Ca(III)]

-0.9865

-0.98716

icsd-182587-[Nickeline-NiAs]

-0.96557

-0.96345

icsd-162256-[Ga]

-0.95097

-0.95241

icsd-653719-[Bi]

-0.93645

-0.93737

icsd-236662-[Sn]

-0.91931

-0.91646

icsd-62747-[B(hR12)]

-0.91669

-0.91688

icsd-189436-[B(tP50)]

-0.91255

-0.91286

icsd-245956-[Ge]

-0.88622

-0.88452

icsd-43211-[Po(alpha)]

-0.87281

-0.87343

icsd-181082-[C(P1)]

-0.87281

-0.87343

icsd-88815-[Graphite(oS16)]

-0.87279

-0.87219

icsd-109027-[Sr(HP)]

-0.87266

-0.87026

icsd-185973-[C3N2]

-0.80905

-0.809

icsd-37090-[S6]

-0.78282

-0.7859

icsd-193439-[Graphite(2H)]

-0.78197

-0.78183

icsd-88820-[Si(HP)]

-0.72193

-0.72175

icsd-173517-[Ge(HP)]

-0.67677

-0.67255

icsd-245950-[Ge(cF136)]

-0.643

-0.64321

icsd-167204-[Ge(hP8)]

-0.63702

-0.63904

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

-0.63205

-0.63358

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

-0.62349

-0.62318

Lattice constants

Lattice constants [Sn(tI2)] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

31.0122

3.445

3.445

2.6131

90.0

90.0

90.0
Lattice constants [Sn] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

69.3059

5.1997

5.1997

2.5633

90.0

90.0

90.0
Lattice constants [Bi] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

17.4288

2.584

2.584

3.0141

90.0

90.0

120.0
Lattice constants [Sm] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

137.8844

2.64

2.64

22.845

90.0

90.0

120.0
Lattice constants [La] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

61.3973

2.6406

2.6406

10.1676

90.0

90.0

120.0
Lattice constants [diamond] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

197.1149

5.8198

5.8198

5.8198

90.0

90.0

90.0
Lattice constants [sc] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

18.1615

2.6286

2.6286

2.6286

90.0

90.0

90.0
Lattice constants [fcc] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

60.7361

3.9308

3.9308

3.9308

90.0

90.0

90.0
Lattice constants [bcc] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

30.7105

3.1316

3.1316

3.1316

90.0

90.0

90.0
Lattice constants [hcp] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

30.5441

2.6387

2.6387

5.0654

90.0

90.0

120.0

Elastic constants

Elastic constants [Sn(tI2)]

1

2

3

4

5

6

69.5

70.1

51.9

0.0

0.0

0.0

70.1

69.5

51.9

0.0

0.0

0.0

51.9

51.9

182.0

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

0.0

0.0

0.0

0.0

0.0

0.0

7.7
Elastic constants [Sn]

1

2

3

4

5

6

62.5

35.5

32.3

0.0

0.0

0.0

35.5

62.5

32.3

0.0

0.0

0.0

32.3

32.3

110.8

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

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

140.2

21.3

56.8

0.0

0.0

0.0

21.3

39.4

21.0

0.0

0.0

0.0

56.8

21.0

139.0

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

42.9

0.0

0.0

0.0

0.0

0.0

0.0

0.0
Elastic constants [Sm]

1

2

3

4

5

6

142.7

57.0

56.1

0.0

0.0

0.0

57.0

142.7

56.1

1.9

0.0

0.0

56.1

56.1

58.4

0.0

0.0

0.0

0.0

1.9

0.0

19.4

0.0

0.0

0.0

0.0

0.0

0.0

19.4

0.0

0.0

0.0

0.0

0.0

0.0

42.7
Elastic constants [La]

1

2

3

4

5

6

138.3

56.6

55.4

0.0

0.0

0.0

56.6

138.3

55.4

0.0

0.0

0.0

55.4

55.4

54.0

0.0

0.0

0.0

0.0

0.0

0.0

16.5

0.0

0.0

0.0

0.0

0.0

0.0

16.5

0.0

0.0

0.0

0.0

0.0

0.0

40.7
Elastic constants [diamond]

1

2

3

4

5

6

20.2

34.5

34.5

0.0

0.0

0.0

34.5

20.2

34.5

0.0

0.0

0.0

34.5

34.5

20.2

0.0

0.0

0.0

0.0

0.0

0.0

24.5

0.0

0.0

0.0

0.0

0.0

0.0

24.5

0.0

0.0

0.0

0.0

0.0

0.0

24.5
Elastic constants [sc]

1

2

3

4

5

6

92.4

31.6

31.6

0.0

0.0

0.0

31.6

92.4

31.6

0.0

0.0

0.0

31.6

31.6

92.4

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

98.1

55.8

55.8

0.0

0.0

0.0

55.8

98.1

55.8

0.0

0.0

0.0

55.8

55.8

98.1

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

0.0

0.0

0.0

0.0

0.0

0.0

0.0
Elastic constants [bcc]

1

2

3

4

5

6

23.8

78.2

78.2

0.0

0.0

0.0

78.2

23.8

78.2

0.0

0.0

0.0

78.2

78.2

23.8

0.0

0.0

0.0

0.0

0.0

0.0

4.2

0.0

0.0

0.0

0.0

0.0

0.0

4.2

0.0

0.0

0.0

0.0

0.0

0.0

4.2
Elastic constants [hcp]

1

2

3

4

5

6

151.1

57.9

57.7

0.0

0.0

0.0

57.9

151.1

57.7

0.0

0.0

0.0

57.7

57.7

64.7

0.0

0.0

0.0

0.0

0.0

0.0

24.8

0.0

0.0

0.0

0.0

0.0

0.0

24.8

0.0

0.0

0.0

0.0

0.0

0.0

46.4