polymlp-00072 (Pb-2024-06-05)

Energy distribution

../../../../_images/distribution2632.png

Prototype structure energy

../../../../_images/polymlp_icsd_pred457.png

Equation of state

../../../../_images/polymlp_eos457.png

Equation of state for each structure

../../../../_images/polymlp_eos_sep457.png

Phonon density of states

../../../../_images/polymlp_phonon_dos457.png

Prototype structure energy

Prototype structure energy

Prototype

MLP (eV/atom)

DFT (eV/atom)

icsd-168172-[I(Immm)]

-2.98716

-2.99154

icsd-639810-[In]

-2.98716

-2.99154

icsd-157920-[IrV]

-2.98716

-2.99152

icsd-189460-[MnP]

-2.98715

-2.99246

icsd-194468-[I2]

-2.98714

-2.99246

icsd-52914-[ccp-Cu]

-2.98714

-2.99246

icsd-97742-[Sb2Te3]

-2.98712

-2.9879

icsd-57192-[Cs(tP8)]

-2.98709

-2.99151

icsd-2091-[Se3S5]

-2.98709

-2.9866

icsd-189786-[Si(oS16)]

-2.98709

-2.99147

icsd-248500-[O2(mS4)]

-2.98708

-2.98884

icsd-104296-[Hg(LT)]

-2.98703

-2.98813

icsd-108682-[Pr(hP6)]

-2.98691

-2.98802

icsd-30606-[Se(beta)]

-2.97853

-2.97829

icsd-161381-[K(HP)]

-2.97847

-2.98358

icsd-52916-[La]

-2.97846

-2.98356

icsd-652633-[Sm]

-2.97386

-2.97273

icsd-236858-[O8]

-2.97111

-2.9724

icsd-31692-[Pu(mP16)]

-2.97093

-2.96868

icsd-648333-[Pa]

-2.95972

-2.96142

icsd-246446-[Bi(III)]

-2.95971

-2.96142

icsd-43216-[Sn(tI2)]

-2.95967

-2.96143

icsd-52412-[Sc]

-2.95957

-2.9597

icsd-105489-[FeB]

-2.95955

-2.96047

icsd-248474-[Pu(oF8)]

-2.95898

-2.9585

icsd-109012-[Li(cI16)]

-2.95546

-2.95138

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

-2.95362

-2.95755

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

-2.95299

-2.95461

icsd-76156-[bcc-W]

-2.94567

-2.94648

icsd-76041-[U(beta)]

-2.94547

-2.94754

icsd-656457-[Po(hR1)]

-2.94503

-2.94397

icsd-642937-[Mn(cP20)]

-2.94483

-2.93508

icsd-644520-[N2(epsilon)]

-2.94281

-2.94513

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

-2.94178

-2.94573

icsd-280872-[Ta(tP30)]

-2.94177

-2.94569

icsd-52501-[Te(mP4)]

-2.94106

-2.94258

icsd-187431-[CaHg2]

-2.93679

-2.93638

icsd-56897-[SmNiSb]

-2.93641

-2.93652

icsd-26482-[N2(cP8)]

-2.93141

-2.93138

icsd-27249-[CO]

-2.93127

-2.93133

icsd-653797-[Pu(mS34)]

-2.92822

-2.92901

icsd-108326-[Cr3Si]

-2.92816

-2.92465

icsd-15535-[O2(hR2)]

-2.92329

-2.92234

icsd-24892-[N2]

-2.92318

-2.92478

icsd-165725-[Co(tP28)]

-2.923

-2.9237

icsd-43539-[Ga(Cmcm)]

-2.92252

-2.92293

icsd-37090-[S6]

-2.91862

-2.91255

icsd-165132-[B28]

-2.91265

-2.91025

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

-2.89321

-2.89538

icsd-173517-[Ge(HP)]

-2.89063

-2.89287

icsd-28540-[H2]

-2.8837

-2.88441

icsd-653381-[U]

-2.8826

-2.88234

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

-2.88251

-2.88408

icsd-162242-[Ca(III)]

-2.88243

-2.8838

icsd-609832-[P(black)]

-2.87911

-2.8796

icsd-109018-[Cs(HP)]

-2.86878

-2.86734

icsd-43251-[S8(Fddd)]

-2.85966

-2.86019

icsd-189436-[B(tP50)]

-2.85106

-2.85277

icsd-236662-[Sn]

-2.85075

-2.84868

icsd-56503-[GaSb]

-2.85074

-2.84867

icsd-162256-[Ga]

-2.84922

-2.84819

icsd-182587-[Nickeline-NiAs]

-2.84583

-2.84735

icsd-188336-[(Ca8)xCa2]

-2.83438

-2.83782

icsd-62747-[B(hR12)]

-2.81796

-2.8252

icsd-616526-[As]

-2.79394

-2.79679

icsd-181082-[C(P1)]

-2.79348

-2.79211

icsd-109027-[Sr(HP)]

-2.79347

-2.7921

icsd-43211-[Po(alpha)]

-2.79347

-2.79209

icsd-653045-[Se(gamma)]

-2.79345

-2.79595

icsd-88815-[Graphite(oS16)]

-2.78003

-2.78784

icsd-31829-[Graphite(3R)]

-2.72167

-2.72447

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

-2.72162

-2.72456

icsd-167204-[Ge(hP8)]

-2.70587

-2.70137

icsd-88820-[Si(HP)]

-2.70005

-2.69999

icsd-245950-[Ge(cF136)]

-2.6969

-2.69643

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

-2.68963

-2.68314

icsd-245956-[Ge]

-2.66137

-2.65741

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

-2.64655

-2.64726

icsd-185973-[C3N2]

-2.62694

-2.63312

icsd-31170-[C(P63mc)]

-2.62589

-2.62316

icsd-193439-[Graphite(2H)]

-2.62579

-2.62307

icsd-26463-[S12]

-2.47038

-2.46739

Lattice constants

Lattice constants [fcc] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

127.1803

5.0289

5.0289

5.0289

90.0

90.0

90.0
Lattice constants [bcc] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

63.4398

3.9883

3.9883

3.9883

90.0

90.0

90.0
Lattice constants [sc] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

34.2316

3.247

3.247

3.247

90.0

90.0

90.0
Lattice constants [diamond] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

347.8161

7.0326

7.0326

7.0326

90.0

90.0

90.0
Lattice constants [Ga] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

32.9487

3.4123

3.4123

3.2675

90.0

90.0

120.0
Lattice constants [In] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

63.5901

3.556

3.556

5.0289

90.0

90.0

90.0
Lattice constants [Sn] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

132.253

6.2729

6.2729

3.361

90.0

90.0

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

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

63.6006

4.2226

4.2226

3.567

90.0

90.0

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

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

364.229

8.2341

8.2341

5.3721

90.0

90.0

90.0

Elastic constants

Elastic constants [fcc]

1

2

3

4

5

6

41.6

33.2

33.2

0.0

0.0

0.0

33.2

41.6

33.2

0.0

0.0

0.0

33.2

33.2

41.6

0.0

0.0

0.0

0.0

0.0

0.0

15.0

0.0

0.0

0.0

0.0

0.0

0.0

15.0

0.0

0.0

0.0

0.0

0.0

0.0

15.0
Elastic constants [bcc]

1

2

3

4

5

6

28.6

47.0

47.0

0.0

0.0

0.0

47.0

28.6

47.0

0.0

0.0

0.0

47.0

47.0

28.6

0.0

0.0

0.0

0.0

0.0

0.0

19.5

0.0

0.0

0.0

0.0

0.0

0.0

19.5

0.0

0.0

0.0

0.0

0.0

0.0

19.5
Elastic constants [sc]

1

2

3

4

5

6

73.0

18.7

18.7

0.0

0.0

0.0

18.7

73.0

18.7

0.0

0.0

0.0

18.7

18.7

73.0

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 [diamond]

1

2

3

4

5

6

32.4

23.2

23.2

0.0

0.0

0.0

23.2

32.4

23.2

0.0

0.0

0.0

23.2

23.2

32.4

0.0

0.0

0.0

0.0

0.0

0.0

28.1

0.0

0.0

0.0

0.0

0.0

0.0

28.1

0.0

0.0

0.0

0.0

0.0

0.0

28.1
Elastic constants [Ga]

1

2

3

4

5

6

75.0

11.9

11.9

0.0

0.0

0.0

11.9

70.5

37.4

0.0

0.0

0.0

11.9

37.4

70.5

0.0

0.0

0.0

0.0

0.0

0.0

16.0

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 [In]

1

2

3

4

5

6

52.7

22.1

33.2

0.0

0.0

0.0

22.1

52.7

33.2

0.0

0.0

0.0

33.2

33.2

41.6

0.0

0.0

0.0

0.0

0.0

0.0

15.2

0.0

0.0

0.0

0.0

0.0

0.0

15.2

0.0

0.0

0.0

0.0

0.0

0.0

4.1
Elastic constants [Sn]

1

2

3

4

5

6

75.8

14.5

25.1

0.0

0.0

0.0

14.5

75.8

25.1

0.0

0.0

0.0

25.1

25.1

66.3

0.0

0.0

0.0

0.0

0.0

0.0

2.5

0.0

0.0

0.0

0.0

0.0

0.0

2.5

0.0

0.0

0.0

0.0

0.0

0.0

0.0
Elastic constants [Sn(tI2)]

1

2

3

4

5

6

38.3

48.2

31.5

0.0

0.0

0.0

48.2

38.3

31.5

0.0

0.0

0.0

31.5

31.5

54.2

0.0

0.0

0.0

0.0

0.0

0.0

13.1

0.0

0.0

0.0

0.0

0.0

0.0

13.1

0.0

0.0

0.0

0.0

0.0

0.0

26.2
Elastic constants [Si(I4mmm)]

1

2

3

4

5

6

57.3

5.0

12.5

0.0

0.0

0.0

5.0

57.3

12.5

0.0

0.0

0.0

12.5

12.5

56.2

0.0

0.0

0.0

0.0

0.0

0.0

9.1

0.0

0.0

0.0

0.0

0.0

0.0

9.1

0.0

0.0

0.0

0.0

0.0

0.0

1.9