polymlp-00020 (Zn-2024-06-05)

Energy distribution

../../../../_images/distribution2823.png

Prototype structure energy

../../../../_images/polymlp_icsd_pred648.png

Equation of state

../../../../_images/polymlp_eos648.png

Equation of state for each structure

../../../../_images/polymlp_eos_sep648.png

Phonon density of states

../../../../_images/polymlp_phonon_dos648.png

Prototype structure energy

Prototype structure energy

Prototype

MLP (eV/atom)

DFT (eV/atom)

icsd-236858-[O8]

-1.0979

-1.10019

icsd-31692-[Pu(mP16)]

-1.09789

-1.09826

icsd-652876-[hcp-Mg]

-1.0978

-1.09853

icsd-653381-[U]

-1.0977

-1.09848

icsd-105489-[FeB]

-1.09754

-1.09581

icsd-652633-[Sm]

-1.09197

-1.09287

icsd-52916-[La]

-1.08978

-1.09094

icsd-31170-[C(P63mc)]

-1.08972

-1.09093

icsd-161381-[K(HP)]

-1.0897

-1.09081

icsd-52501-[Te(mP4)]

-1.08056

-1.07924

icsd-108682-[Pr(hP6)]

-1.08005

-1.07733

icsd-246446-[Bi(III)]

-1.07932

-1.07886

icsd-648333-[Pa]

-1.0792

-1.07888

icsd-43216-[Sn(tI2)]

-1.07919

-1.07888

icsd-42679-[Sb(mP4)]

-1.07899

-1.08086

icsd-189786-[Si(oS16)]

-1.07897

-1.07937

icsd-248500-[O2(mS4)]

-1.0789

-1.0792

icsd-97742-[Sb2Te3]

-1.07743

-1.07713

icsd-653045-[Se(gamma)]

-1.07611

-1.07552

icsd-616526-[As]

-1.07607

-1.07564

icsd-168172-[I(Immm)]

-1.07606

-1.07668

icsd-157920-[IrV]

-1.07598

-1.07554

icsd-104296-[Hg(LT)]

-1.07596

-1.07713

icsd-52914-[ccp-Cu]

-1.07587

-1.07597

icsd-52412-[Sc]

-1.07585

-1.07595

icsd-43539-[Ga(Cmcm)]

-1.07585

-1.07693

icsd-639810-[In]

-1.07584

-1.07691

icsd-194468-[I2]

-1.0758

-1.07533

icsd-57192-[Cs(tP8)]

-1.0758

-1.07684

icsd-642937-[Mn(cP20)]

-1.07376

-1.07156

icsd-30606-[Se(beta)]

-1.06734

-1.06413

icsd-76041-[U(beta)]

-1.06652

-1.06844

icsd-108326-[Cr3Si]

-1.06539

-1.06504

icsd-248474-[Pu(oF8)]

-1.06283

-1.06275

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

-1.0614

-1.06263

icsd-280872-[Ta(tP30)]

-1.06126

-1.06256

icsd-653797-[Pu(mS34)]

-1.05894

-1.06008

icsd-165725-[Co(tP28)]

-1.05672

-1.058

icsd-109012-[Li(cI16)]

-1.05627

-1.0556

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

-1.05439

-1.05222

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

-1.05357

-1.05371

icsd-26482-[N2(cP8)]

-1.05171

-1.05159

icsd-27249-[CO]

-1.05171

-1.05159

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

-1.03796

-1.04046

icsd-15535-[O2(hR2)]

-1.0359

-1.03743

icsd-31829-[Graphite(3R)]

-1.03587

-1.03736

icsd-24892-[N2]

-1.03586

-1.03699

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

-1.03584

-1.0369

icsd-165132-[B28]

-1.0351

-1.03431

icsd-2091-[Se3S5]

-1.02956

-1.03035

icsd-56897-[SmNiSb]

-1.01741

-1.0176

icsd-76156-[bcc-W]

-1.01445

-1.0159

icsd-187431-[CaHg2]

-1.01433

-1.01575

icsd-656457-[Po(hR1)]

-1.01432

-1.01524

icsd-644520-[N2(epsilon)]

-1.01383

-1.01508

icsd-189460-[MnP]

-1.00996

-1.01104

icsd-26463-[S12]

-1.00343

-1.00618

icsd-43251-[S8(Fddd)]

-0.99959

-1.00031

icsd-109018-[Cs(HP)]

-0.99316

-0.99371

icsd-28540-[H2]

-0.98963

-0.98962

icsd-182732-[BN(P1)]

-0.98963

-0.98938

icsd-188336-[(Ca8)xCa2]

-0.98959

-0.98935

icsd-609832-[P(black)]

-0.98958

-0.98935

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

-0.98683

-0.98703

icsd-56503-[GaSb]

-0.98677

-0.98658

icsd-162242-[Ca(III)]

-0.98659

-0.98716

icsd-182587-[Nickeline-NiAs]

-0.96556

-0.96345

icsd-162256-[Ga]

-0.95111

-0.95241

icsd-653719-[Bi]

-0.93753

-0.93737

icsd-236662-[Sn]

-0.9191

-0.91646

icsd-62747-[B(hR12)]

-0.91674

-0.91688

icsd-189436-[B(tP50)]

-0.91244

-0.91286

icsd-245956-[Ge]

-0.88571

-0.88452

icsd-43211-[Po(alpha)]

-0.87279

-0.87343

icsd-181082-[C(P1)]

-0.87279

-0.87343

icsd-88815-[Graphite(oS16)]

-0.87278

-0.87219

icsd-109027-[Sr(HP)]

-0.87264

-0.87026

icsd-185973-[C3N2]

-0.80877

-0.809

icsd-37090-[S6]

-0.78343

-0.7859

icsd-193439-[Graphite(2H)]

-0.782

-0.78183

icsd-88820-[Si(HP)]

-0.72094

-0.72175

icsd-173517-[Ge(HP)]

-0.67548

-0.67255

icsd-245950-[Ge(cF136)]

-0.64301

-0.64321

icsd-167204-[Ge(hP8)]

-0.63771

-0.63904

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

-0.63185

-0.63358

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

-0.62375

-0.62318

Lattice constants

Lattice constants [Sn(tI2)] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

31.0174

3.4443

3.4443

2.6147

90.0

90.0

90.0
Lattice constants [Sn] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

69.311

5.2031

5.2031

2.5602

90.0

90.0

90.0
Lattice constants [Bi] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

17.4163

2.5842

2.5842

3.0114

90.0

90.0

120.0
Lattice constants [Sm] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

138.0148

2.6386

2.6386

22.8903

90.0

90.0

120.0
Lattice constants [La] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

61.4134

2.6397

2.6397

10.1773

90.0

90.0

120.0
Lattice constants [diamond] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

197.0993

5.8196

5.8196

5.8196

90.0

90.0

90.0
Lattice constants [sc] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

18.1647

2.6287

2.6287

2.6287

90.0

90.0

90.0
Lattice constants [fcc] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

60.7333

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

30.7249

3.1321

3.1321

3.1321

90.0

90.0

90.0
Lattice constants [hcp] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

30.5733

2.638

2.638

5.0729

90.0

90.0

120.0

Elastic constants

Elastic constants [Sn(tI2)]

1

2

3

4

5

6

69.1

66.9

52.1

0.0

0.0

0.0

66.9

69.1

52.1

0.0

0.0

0.0

52.1

52.1

190.5

0.0

0.0

0.0

0.0

0.0

0.0

39.3

0.0

0.0

0.0

0.0

0.0

0.0

39.3

0.0

0.0

0.0

0.0

0.0

0.0

6.6
Elastic constants [Sn]

1

2

3

4

5

6

64.8

35.8

32.1

0.0

0.0

0.0

35.8

64.8

32.1

0.0

0.0

0.0

32.1

32.1

104.7

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

136.5

20.7

55.8

0.0

0.0

0.0

20.7

32.9

20.5

0.0

0.0

0.0

55.8

20.5

135.5

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

41.9

0.0

0.0

0.0

0.0

0.0

0.0

0.0
Elastic constants [Sm]

1

2

3

4

5

6

150.2

57.3

56.3

0.0

0.0

0.0

57.3

150.2

56.3

2.1

0.0

0.0

56.3

56.3

59.1

0.0

0.0

0.0

0.0

2.1

0.0

21.7

0.0

0.0

0.0

0.0

0.0

0.0

21.7

0.0

0.0

0.0

0.0

0.0

0.0

45.9
Elastic constants [La]

1

2

3

4

5

6

143.7

56.1

55.7

0.0

0.0

0.0

56.1

143.7

55.7

0.0

0.0

0.0

55.7

55.7

57.3

0.0

0.0

0.0

0.0

0.0

0.0

18.5

0.0

0.0

0.0

0.0

0.0

0.0

18.5

0.0

0.0

0.0

0.0

0.0

0.0

43.3
Elastic constants [diamond]

1

2

3

4

5

6

20.6

34.5

34.5

0.0

0.0

0.0

34.5

20.6

34.5

0.0

0.0

0.0

34.5

34.5

20.6

0.0

0.0

0.0

0.0

0.0

0.0

24.4

0.0

0.0

0.0

0.0

0.0

0.0

24.4

0.0

0.0

0.0

0.0

0.0

0.0

24.4
Elastic constants [sc]

1

2

3

4

5

6

89.4

33.6

33.6

0.0

0.0

0.0

33.6

89.4

33.6

0.0

0.0

0.0

33.6

33.6

89.4

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

103.4

52.3

52.3

0.0

0.0

0.0

52.3

103.4

52.3

0.0

0.0

0.0

52.3

52.3

103.4

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 [bcc]

1

2

3

4

5

6

35.3

83.5

83.5

0.0

0.0

0.0

83.5

35.3

83.5

0.0

0.0

0.0

83.5

83.5

35.3

0.0

0.0

0.0

0.0

0.0

0.0

1.6

0.0

0.0

0.0

0.0

0.0

0.0

1.6

0.0

0.0

0.0

0.0

0.0

0.0

1.6
Elastic constants [hcp]

1

2

3

4

5

6

161.9

59.7

58.2

0.0

0.0

0.0

59.7

161.9

58.2

0.0

0.0

0.0

58.2

58.2

61.3

0.0

0.0

0.0

0.0

0.0

0.0

27.9

0.0

0.0

0.0

0.0

0.0

0.0

27.9

0.0

0.0

0.0

0.0

0.0

0.0

50.4