polymlp-00038 (Zn-2024-06-05)

Energy distribution

../../../../_images/distribution2824.png

Prototype structure energy

../../../../_images/polymlp_icsd_pred649.png

Equation of state

../../../../_images/polymlp_eos649.png

Equation of state for each structure

../../../../_images/polymlp_eos_sep649.png

Phonon density of states

../../../../_images/polymlp_phonon_dos649.png

Prototype structure energy

Prototype structure energy

Prototype

MLP (eV/atom)

DFT (eV/atom)

icsd-236858-[O8]

-1.09412

-1.10019

icsd-652876-[hcp-Mg]

-1.09405

-1.09853

icsd-31692-[Pu(mP16)]

-1.09399

-1.09826

icsd-653381-[U]

-1.09398

-1.09848

icsd-105489-[FeB]

-1.09362

-1.09581

icsd-652633-[Sm]

-1.09044

-1.09287

icsd-52916-[La]

-1.08935

-1.09094

icsd-31170-[C(P63mc)]

-1.0893

-1.09093

icsd-161381-[K(HP)]

-1.08927

-1.09081

icsd-108682-[Pr(hP6)]

-1.08414

-1.07733

icsd-52501-[Te(mP4)]

-1.08403

-1.07924

icsd-248500-[O2(mS4)]

-1.08157

-1.0792

icsd-43539-[Ga(Cmcm)]

-1.07879

-1.07693

icsd-189786-[Si(oS16)]

-1.07871

-1.07937

icsd-42679-[Sb(mP4)]

-1.07793

-1.08086

icsd-246446-[Bi(III)]

-1.07757

-1.07886

icsd-97742-[Sb2Te3]

-1.07748

-1.07713

icsd-648333-[Pa]

-1.07744

-1.07888

icsd-43216-[Sn(tI2)]

-1.07742

-1.07888

icsd-168172-[I(Immm)]

-1.07575

-1.07668

icsd-653045-[Se(gamma)]

-1.07571

-1.07552

icsd-157920-[IrV]

-1.07568

-1.07554

icsd-616526-[As]

-1.07564

-1.07564

icsd-104296-[Hg(LT)]

-1.07561

-1.07713

icsd-52914-[ccp-Cu]

-1.0755

-1.07597

icsd-52412-[Sc]

-1.07548

-1.07595

icsd-639810-[In]

-1.07548

-1.07691

icsd-194468-[I2]

-1.07545

-1.07533

icsd-57192-[Cs(tP8)]

-1.07544

-1.07684

icsd-642937-[Mn(cP20)]

-1.07125

-1.07156

icsd-248474-[Pu(oF8)]

-1.06746

-1.06275

icsd-30606-[Se(beta)]

-1.06675

-1.06413

icsd-108326-[Cr3Si]

-1.06558

-1.06504

icsd-76041-[U(beta)]

-1.06455

-1.06844

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

-1.06051

-1.06263

icsd-280872-[Ta(tP30)]

-1.06037

-1.06256

icsd-109012-[Li(cI16)]

-1.0576

-1.0556

icsd-165725-[Co(tP28)]

-1.05588

-1.058

icsd-653797-[Pu(mS34)]

-1.05468

-1.06008

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

-1.05447

-1.05371

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

-1.05134

-1.05222

icsd-27249-[CO]

-1.05104

-1.05159

icsd-26482-[N2(cP8)]

-1.05104

-1.05159

icsd-165132-[B28]

-1.03557

-1.03431

icsd-15535-[O2(hR2)]

-1.0352

-1.03743

icsd-24892-[N2]

-1.03518

-1.03699

icsd-31829-[Graphite(3R)]

-1.03517

-1.03736

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

-1.03515

-1.0369

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

-1.03163

-1.04046

icsd-2091-[Se3S5]

-1.02828

-1.03035

icsd-56897-[SmNiSb]

-1.01739

-1.0176

icsd-76156-[bcc-W]

-1.01568

-1.0159

icsd-187431-[CaHg2]

-1.01419

-1.01575

icsd-656457-[Po(hR1)]

-1.01401

-1.01524

icsd-644520-[N2(epsilon)]

-1.01205

-1.01508

icsd-189460-[MnP]

-1.01044

-1.01104

icsd-43251-[S8(Fddd)]

-0.99959

-1.00031

icsd-109018-[Cs(HP)]

-0.99658

-0.99371

icsd-26463-[S12]

-0.99491

-1.00618

icsd-28540-[H2]

-0.99035

-0.98962

icsd-182732-[BN(P1)]

-0.99032

-0.98938

icsd-188336-[(Ca8)xCa2]

-0.99029

-0.98935

icsd-609832-[P(black)]

-0.99026

-0.98935

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

-0.98693

-0.98703

icsd-56503-[GaSb]

-0.98687

-0.98658

icsd-162242-[Ca(III)]

-0.98662

-0.98716

icsd-182587-[Nickeline-NiAs]

-0.96553

-0.96345

icsd-162256-[Ga]

-0.94906

-0.95241

icsd-653719-[Bi]

-0.93626

-0.93737

icsd-236662-[Sn]

-0.91844

-0.91646

icsd-62747-[B(hR12)]

-0.9167

-0.91688

icsd-189436-[B(tP50)]

-0.91526

-0.91286

icsd-245956-[Ge]

-0.88694

-0.88452

icsd-43211-[Po(alpha)]

-0.87271

-0.87343

icsd-181082-[C(P1)]

-0.87271

-0.87343

icsd-88815-[Graphite(oS16)]

-0.87269

-0.87219

icsd-109027-[Sr(HP)]

-0.87258

-0.87026

icsd-185973-[C3N2]

-0.81371

-0.809

icsd-193439-[Graphite(2H)]

-0.78107

-0.78183

icsd-37090-[S6]

-0.77513

-0.7859

icsd-88820-[Si(HP)]

-0.71655

-0.72175

icsd-173517-[Ge(HP)]

-0.67462

-0.67255

icsd-245950-[Ge(cF136)]

-0.64255

-0.64321

icsd-167204-[Ge(hP8)]

-0.63703

-0.63904

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

-0.63356

-0.63358

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

-0.62166

-0.62318

Lattice constants

Lattice constants [Sn(tI2)] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

30.9808

3.4443

3.4443

2.6115

90.0

90.0

90.0
Lattice constants [Sn] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

68.9231

5.1818

5.1818

2.5669

90.0

90.0

90.0
Lattice constants [Bi] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

30.9808

3.4443

3.4443

2.6115

90.0

90.0

90.0
Lattice constants [Sm] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

137.8441

2.6435

2.6435

22.7779

90.0

90.0

120.0
Lattice constants [La] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

61.3093

2.644

2.644

10.1268

90.0

90.0

120.0
Lattice constants [diamond] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

197.0914

5.8195

5.8195

5.8195

90.0

90.0

90.0
Lattice constants [sc] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

18.1583

2.6284

2.6284

2.6284

90.0

90.0

90.0
Lattice constants [fcc] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

60.7077

3.9302

3.9302

3.9302

90.0

90.0

90.0
Lattice constants [bcc] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

30.7139

3.1317

3.1317

3.1317

90.0

90.0

90.0
Lattice constants [hcp] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

30.5958

2.6422

2.6422

5.0605

90.0

90.0

120.0

Elastic constants

Elastic constants [Sn(tI2)]

1

2

3

4

5

6

75.2

79.6

52.3

0.0

0.0

0.0

79.6

75.2

52.3

0.0

0.0

0.0

52.3

52.3

171.4

0.0

0.0

0.0

0.0

0.0

0.0

33.9

0.0

0.0

0.0

0.0

0.0

0.0

33.9

0.0

0.0

0.0

0.0

0.0

0.0

1.6
Elastic constants [Sn]

1

2

3

4

5

6

68.3

39.4

27.1

0.0

0.0

0.0

39.4

68.3

27.1

0.0

0.0

0.0

27.1

27.1

118.0

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

0.0
Elastic constants [Bi]

1

2

3

4

5

6

79.1

75.7

52.3

0.0

0.0

0.0

75.7

79.1

52.3

0.0

0.0

0.0

52.3

52.3

171.4

0.0

0.0

0.0

0.0

0.0

0.0

33.7

0.0

0.0

0.0

0.0

0.0

0.0

33.7

0.0

0.0

0.0

0.0

0.0

0.0

0.0
Elastic constants [Sm]

1

2

3

4

5

6

136.5

56.2

57.0

0.0

0.0

0.0

56.2

136.5

57.0

1.3

0.0

0.0

57.0

57.0

76.9

0.0

0.0

0.0

0.0

1.3

0.0

16.3

0.0

0.0

0.0

0.0

0.0

0.0

16.3

0.0

0.0

0.0

0.0

0.0

0.0

40.0
Elastic constants [La]

1

2

3

4

5

6

133.0

55.1

55.6

0.0

0.0

0.0

55.1

133.0

55.6

0.0

0.0

0.0

55.6

55.6

75.1

0.0

0.0

0.0

0.0

0.0

0.0

14.5

0.0

0.0

0.0

0.0

0.0

0.0

14.5

0.0

0.0

0.0

0.0

0.0

0.0

38.8
Elastic constants [diamond]

1

2

3

4

5

6

19.1

33.8

33.8

0.0

0.0

0.0

33.8

19.1

33.8

0.0

0.0

0.0

33.8

33.8

19.1

0.0

0.0

0.0

0.0

0.0

0.0

25.8

0.0

0.0

0.0

0.0

0.0

0.0

25.8

0.0

0.0

0.0

0.0

0.0

0.0

25.8
Elastic constants [sc]

1

2

3

4

5

6

82.0

30.0

30.0

0.0

0.0

0.0

30.0

82.0

30.0

0.0

0.0

0.0

30.0

30.0

82.0

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

0.0
Elastic constants [fcc]

1

2

3

4

5

6

84.1

46.6

46.6

0.0

0.0

0.0

46.6

84.1

46.6

0.0

0.0

0.0

46.6

46.6

84.1

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

23.5

75.5

75.5

0.0

0.0

0.0

75.5

23.5

75.5

0.0

0.0

0.0

75.5

75.5

23.5

0.0

0.0

0.0

0.0

0.0

0.0

7.0

0.0

0.0

0.0

0.0

0.0

0.0

7.0

0.0

0.0

0.0

0.0

0.0

0.0

7.0
Elastic constants [hcp]

1

2

3

4

5

6

143.5

58.5

59.8

0.0

0.0

0.0

58.5

143.5

59.8

0.0

0.0

0.0

59.8

59.8

81.0

0.0

0.0

0.0

0.0

0.0

0.0

19.8

0.0

0.0

0.0

0.0

0.0

0.0

19.8

0.0

0.0

0.0

0.0

0.0

0.0

42.5