polymlp-00251 (Pb-2024-06-05)

Energy distribution

../../../../_images/distribution2638.png

Prototype structure energy

../../../../_images/polymlp_icsd_pred463.png

Equation of state

../../../../_images/polymlp_eos463.png

Equation of state for each structure

../../../../_images/polymlp_eos_sep463.png

Phonon density of states

../../../../_images/polymlp_phonon_dos463.png

Prototype structure energy

Prototype structure energy

Prototype

MLP (eV/atom)

DFT (eV/atom)

icsd-168172-[I(Immm)]

-2.98744

-2.99154

icsd-639810-[In]

-2.98744

-2.99154

icsd-157920-[IrV]

-2.98744

-2.99152

icsd-189460-[MnP]

-2.98743

-2.99246

icsd-194468-[I2]

-2.98742

-2.99246

icsd-52914-[ccp-Cu]

-2.98742

-2.99246

icsd-97742-[Sb2Te3]

-2.9874

-2.9879

icsd-2091-[Se3S5]

-2.98737

-2.9866

icsd-189786-[Si(oS16)]

-2.98737

-2.99147

icsd-57192-[Cs(tP8)]

-2.98737

-2.99151

icsd-248500-[O2(mS4)]

-2.98736

-2.98884

icsd-104296-[Hg(LT)]

-2.98732

-2.98813

icsd-108682-[Pr(hP6)]

-2.9872

-2.98802

icsd-161381-[K(HP)]

-2.97907

-2.98358

icsd-52916-[La]

-2.97905

-2.98356

icsd-30606-[Se(beta)]

-2.97903

-2.97829

icsd-652633-[Sm]

-2.97353

-2.97273

icsd-236858-[O8]

-2.97304

-2.9724

icsd-31692-[Pu(mP16)]

-2.97275

-2.96868

icsd-246446-[Bi(III)]

-2.96019

-2.96142

icsd-648333-[Pa]

-2.96019

-2.96142

icsd-43216-[Sn(tI2)]

-2.96016

-2.96143

icsd-52412-[Sc]

-2.96009

-2.9597

icsd-105489-[FeB]

-2.96007

-2.96047

icsd-248474-[Pu(oF8)]

-2.95819

-2.9585

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

-2.9572

-2.95755

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

-2.95483

-2.95461

icsd-109012-[Li(cI16)]

-2.95243

-2.95138

icsd-76041-[U(beta)]

-2.94683

-2.94754

icsd-76156-[bcc-W]

-2.94424

-2.94648

icsd-656457-[Po(hR1)]

-2.94383

-2.94397

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

-2.94377

-2.94573

icsd-280872-[Ta(tP30)]

-2.94376

-2.94569

icsd-52501-[Te(mP4)]

-2.94375

-2.94258

icsd-644520-[N2(epsilon)]

-2.94351

-2.94513

icsd-56897-[SmNiSb]

-2.9369

-2.93652

icsd-187431-[CaHg2]

-2.93684

-2.93638

icsd-642937-[Mn(cP20)]

-2.93652

-2.93508

icsd-26482-[N2(cP8)]

-2.93112

-2.93138

icsd-27249-[CO]

-2.93107

-2.93133

icsd-653797-[Pu(mS34)]

-2.92832

-2.92901

icsd-108326-[Cr3Si]

-2.92759

-2.92465

icsd-24892-[N2]

-2.92585

-2.92478

icsd-165725-[Co(tP28)]

-2.92173

-2.9237

icsd-15535-[O2(hR2)]

-2.92165

-2.92234

icsd-43539-[Ga(Cmcm)]

-2.9209

-2.92293

icsd-37090-[S6]

-2.91299

-2.91255

icsd-165132-[B28]

-2.91018

-2.91025

icsd-173517-[Ge(HP)]

-2.89466

-2.89287

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

-2.89448

-2.89538

icsd-653381-[U]

-2.88252

-2.88234

icsd-28540-[H2]

-2.88242

-2.88441

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

-2.88224

-2.88408

icsd-162242-[Ca(III)]

-2.88218

-2.8838

icsd-609832-[P(black)]

-2.87933

-2.8796

icsd-109018-[Cs(HP)]

-2.86745

-2.86734

icsd-43251-[S8(Fddd)]

-2.85974

-2.86019

icsd-189436-[B(tP50)]

-2.85283

-2.85277

icsd-162256-[Ga]

-2.85034

-2.84819

icsd-56503-[GaSb]

-2.84987

-2.84867

icsd-236662-[Sn]

-2.84987

-2.84868

icsd-182587-[Nickeline-NiAs]

-2.84572

-2.84735

icsd-188336-[(Ca8)xCa2]

-2.83499

-2.83782

icsd-62747-[B(hR12)]

-2.8235

-2.8252

icsd-616526-[As]

-2.79385

-2.79679

icsd-181082-[C(P1)]

-2.79351

-2.79211

icsd-653045-[Se(gamma)]

-2.79351

-2.79595

icsd-109027-[Sr(HP)]

-2.7935

-2.7921

icsd-43211-[Po(alpha)]

-2.7935

-2.79209

icsd-88815-[Graphite(oS16)]

-2.78558

-2.78784

icsd-31829-[Graphite(3R)]

-2.72485

-2.72447

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

-2.72485

-2.72456

icsd-167204-[Ge(hP8)]

-2.70115

-2.70137

icsd-88820-[Si(HP)]

-2.6996

-2.69999

icsd-245950-[Ge(cF136)]

-2.69654

-2.69643

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

-2.68301

-2.68314

icsd-245956-[Ge]

-2.65807

-2.65741

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

-2.64766

-2.64726

icsd-185973-[C3N2]

-2.63023

-2.63312

icsd-31170-[C(P63mc)]

-2.62617

-2.62316

icsd-193439-[Graphite(2H)]

-2.62605

-2.62307

icsd-26463-[S12]

-2.46913

-2.46739

Lattice constants

Lattice constants [fcc] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

127.1984

5.0291

5.0291

5.0291

90.0

90.0

90.0
Lattice constants [bcc] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

63.4127

3.9877

3.9877

3.9877

90.0

90.0

90.0
Lattice constants [sc] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

34.2171

3.2465

3.2465

3.2465

90.0

90.0

90.0
Lattice constants [diamond] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

348.8265

7.0394

7.0394

7.0394

90.0

90.0

90.0
Lattice constants [Ga] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

32.9565

3.4121

3.4121

3.2686

90.0

90.0

120.0
Lattice constants [In] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

127.1984

5.0291

5.0291

5.0291

90.0

90.0

90.0
Lattice constants [Sn] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

132.2764

6.2767

6.2767

3.3575

90.0

90.0

90.0
Lattice constants [Sn(tI2)] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

63.6746

4.2233

4.2233

3.57

90.0

90.0

90.0
Lattice constants [Si(I4mmm)] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

362.5451

10.1814

10.1814

3.4974

90.0

90.0

90.0

Elastic constants

Elastic constants [fcc]

1

2

3

4

5

6

46.0

35.4

35.4

0.0

0.0

0.0

35.4

46.0

35.4

0.0

0.0

0.0

35.4

35.4

46.0

0.0

0.0

0.0

0.0

0.0

0.0

14.6

0.0

0.0

0.0

0.0

0.0

0.0

14.6

0.0

0.0

0.0

0.0

0.0

0.0

14.6
Elastic constants [bcc]

1

2

3

4

5

6

22.5

47.3

47.3

0.0

0.0

0.0

47.3

22.5

47.3

0.0

0.0

0.0

47.3

47.3

22.5

0.0

0.0

0.0

0.0

0.0

0.0

12.7

0.0

0.0

0.0

0.0

0.0

0.0

12.7

0.0

0.0

0.0

0.0

0.0

0.0

12.7
Elastic constants [sc]

1

2

3

4

5

6

73.4

17.4

17.4

0.0

0.0

0.0

17.4

73.4

17.4

0.0

0.0

0.0

17.4

17.4

73.4

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 [diamond]

1

2

3

4

5

6

30.4

20.6

20.6

0.0

0.0

0.0

20.6

30.4

20.6

0.0

0.0

0.0

20.6

20.6

30.4

0.0

0.0

0.0

0.0

0.0

0.0

26.5

0.0

0.0

0.0

0.0

0.0

0.0

26.5

0.0

0.0

0.0

0.0

0.0

0.0

26.5
Elastic constants [Ga]

1

2

3

4

5

6

89.9

9.3

9.3

0.0

0.0

0.0

9.3

66.8

41.4

0.0

0.0

0.0

9.3

41.4

66.8

0.0

0.0

0.0

0.0

0.0

0.0

12.8

0.0

0.0

0.0

0.0

0.0

0.0

6.0

0.0

0.0

0.0

0.0

0.0

0.0

6.0
Elastic constants [In]

1

2

3

4

5

6

56.1

25.5

35.4

0.0

0.0

0.0

25.5

56.1

35.4

0.0

0.0

0.0

35.4

35.4

46.0

0.0

0.0

0.0

0.0

0.0

0.0

15.5

0.0

0.0

0.0

0.0

0.0

0.0

15.5

0.0

0.0

0.0

0.0

0.0

0.0

6.2
Elastic constants [Sn]

1

2

3

4

5

6

79.3

12.9

23.2

0.0

0.0

0.0

12.9

79.3

23.2

0.0

0.0

0.0

23.2

23.2

68.2

0.0

0.0

0.0

0.0

0.0

0.0

6.5

0.0

0.0

0.0

0.0

0.0

0.0

6.5

0.0

0.0

0.0

0.0

0.0

0.0

2.2
Elastic constants [Sn(tI2)]

1

2

3

4

5

6

37.2

38.9

36.4

0.0

0.0

0.0

38.9

37.2

36.4

0.0

0.0

0.0

36.4

36.4

58.8

0.0

0.0

0.0

0.0

0.0

0.0

14.0

0.0

0.0

0.0

0.0

0.0

0.0

14.0

0.0

0.0

0.0

0.0

0.0

0.0

31.3
Elastic constants [Si(I4mmm)]

1

2

3

4

5

6

36.4

7.3

26.0

0.0

0.0

0.0

7.3

36.4

26.0

0.0

0.0

0.0

26.0

26.0

49.4

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

0.0