polymlp-00252 (Pb-2024-06-05)

Energy distribution

../../../../_images/distribution2639.png

Prototype structure energy

../../../../_images/polymlp_icsd_pred464.png

Equation of state

../../../../_images/polymlp_eos464.png

Equation of state for each structure

../../../../_images/polymlp_eos_sep464.png

Phonon density of states

../../../../_images/polymlp_phonon_dos464.png

Prototype structure energy

Prototype structure energy

Prototype

MLP (eV/atom)

DFT (eV/atom)

icsd-168172-[I(Immm)]

-2.98745

-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]

-2.98738

-2.9866

icsd-57192-[Cs(tP8)]

-2.98737

-2.99151

icsd-189786-[Si(oS16)]

-2.98737

-2.99147

icsd-248500-[O2(mS4)]

-2.98736

-2.98884

icsd-104296-[Hg(LT)]

-2.98733

-2.98813

icsd-108682-[Pr(hP6)]

-2.98721

-2.98802

icsd-161381-[K(HP)]

-2.9791

-2.98358

icsd-52916-[La]

-2.97909

-2.98356

icsd-30606-[Se(beta)]

-2.97908

-2.97829

icsd-652633-[Sm]

-2.97323

-2.97273

icsd-236858-[O8]

-2.97306

-2.9724

icsd-31692-[Pu(mP16)]

-2.97273

-2.96868

icsd-246446-[Bi(III)]

-2.96016

-2.96142

icsd-648333-[Pa]

-2.96016

-2.96142

icsd-43216-[Sn(tI2)]

-2.96014

-2.96143

icsd-52412-[Sc]

-2.96007

-2.9597

icsd-105489-[FeB]

-2.96005

-2.96047

icsd-248474-[Pu(oF8)]

-2.95814

-2.9585

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

-2.95751

-2.95755

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

-2.95498

-2.95461

icsd-109012-[Li(cI16)]

-2.95213

-2.95138

icsd-76041-[U(beta)]

-2.94698

-2.94754

icsd-76156-[bcc-W]

-2.94426

-2.94648

icsd-656457-[Po(hR1)]

-2.94383

-2.94397

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

-2.94383

-2.94573

icsd-280872-[Ta(tP30)]

-2.94381

-2.94569

icsd-52501-[Te(mP4)]

-2.94369

-2.94258

icsd-644520-[N2(epsilon)]

-2.94351

-2.94513

icsd-56897-[SmNiSb]

-2.93699

-2.93652

icsd-187431-[CaHg2]

-2.93687

-2.93638

icsd-642937-[Mn(cP20)]

-2.93596

-2.93508

icsd-26482-[N2(cP8)]

-2.93108

-2.93138

icsd-27249-[CO]

-2.93103

-2.93133

icsd-653797-[Pu(mS34)]

-2.92844

-2.92901

icsd-108326-[Cr3Si]

-2.92764

-2.92465

icsd-24892-[N2]

-2.92609

-2.92478

icsd-165725-[Co(tP28)]

-2.92178

-2.9237

icsd-15535-[O2(hR2)]

-2.92132

-2.92234

icsd-43539-[Ga(Cmcm)]

-2.92082

-2.92293

icsd-37090-[S6]

-2.91311

-2.91255

icsd-165132-[B28]

-2.90976

-2.91025

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

-2.89448

-2.89538

icsd-173517-[Ge(HP)]

-2.89392

-2.89287

icsd-653381-[U]

-2.88248

-2.88234

icsd-28540-[H2]

-2.88243

-2.88441

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

-2.88219

-2.88408

icsd-162242-[Ca(III)]

-2.88213

-2.8838

icsd-609832-[P(black)]

-2.87931

-2.8796

icsd-109018-[Cs(HP)]

-2.86753

-2.86734

icsd-43251-[S8(Fddd)]

-2.85976

-2.86019

icsd-189436-[B(tP50)]

-2.85288

-2.85277

icsd-162256-[Ga]

-2.85039

-2.84819

icsd-56503-[GaSb]

-2.84985

-2.84867

icsd-236662-[Sn]

-2.84985

-2.84868

icsd-182587-[Nickeline-NiAs]

-2.84571

-2.84735

icsd-188336-[(Ca8)xCa2]

-2.83495

-2.83782

icsd-62747-[B(hR12)]

-2.82351

-2.8252

icsd-616526-[As]

-2.79389

-2.79679

icsd-653045-[Se(gamma)]

-2.79349

-2.79595

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-88815-[Graphite(oS16)]

-2.78561

-2.78784

icsd-31829-[Graphite(3R)]

-2.72484

-2.72447

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

-2.72483

-2.72456

icsd-167204-[Ge(hP8)]

-2.70115

-2.70137

icsd-88820-[Si(HP)]

-2.69945

-2.69999

icsd-245950-[Ge(cF136)]

-2.69653

-2.69643

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

-2.68308

-2.68314

icsd-245956-[Ge]

-2.65776

-2.65741

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

-2.64774

-2.64726

icsd-185973-[C3N2]

-2.63032

-2.63312

icsd-31170-[C(P63mc)]

-2.62617

-2.62316

icsd-193439-[Graphite(2H)]

-2.62605

-2.62307

icsd-26463-[S12]

-2.46902

-2.46739

Lattice constants

Lattice constants [fcc] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

127.1941

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

63.4126

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

34.2165

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

348.8492

7.0396

7.0396

7.0396

90.0

90.0

90.0
Lattice constants [Ga] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

32.9582

3.4121

3.4121

3.2689

90.0

90.0

120.0
Lattice constants [In] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

63.597

3.5561

3.5561

5.0291

90.0

90.0

90.0
Lattice constants [Sn] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

132.2715

6.2765

6.2765

3.3576

90.0

90.0

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

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

63.6734

4.2235

4.2235

3.5695

90.0

90.0

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

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

357.2863

10.2521

10.2521

3.3993

90.0

90.0

90.0

Elastic constants

Elastic constants [fcc]

1

2

3

4

5

6

46.0

35.2

35.2

0.0

0.0

0.0

35.2

46.0

35.2

0.0

0.0

0.0

35.2

35.2

46.0

0.0

0.0

0.0

0.0

0.0

0.0

14.8

0.0

0.0

0.0

0.0

0.0

0.0

14.8

0.0

0.0

0.0

0.0

0.0

0.0

14.8
Elastic constants [bcc]

1

2

3

4

5

6

22.3

46.8

46.8

0.0

0.0

0.0

46.8

22.3

46.8

0.0

0.0

0.0

46.8

46.8

22.3

0.0

0.0

0.0

0.0

0.0

0.0

13.3

0.0

0.0

0.0

0.0

0.0

0.0

13.3

0.0

0.0

0.0

0.0

0.0

0.0

13.3
Elastic constants [sc]

1

2

3

4

5

6

73.1

17.2

17.2

0.0

0.0

0.0

17.2

73.1

17.2

0.0

0.0

0.0

17.2

17.2

73.1

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 [diamond]

1

2

3

4

5

6

31.0

21.4

21.4

0.0

0.0

0.0

21.4

31.0

21.4

0.0

0.0

0.0

21.4

21.4

31.0

0.0

0.0

0.0

0.0

0.0

0.0

26.7

0.0

0.0

0.0

0.0

0.0

0.0

26.7

0.0

0.0

0.0

0.0

0.0

0.0

26.7
Elastic constants [Ga]

1

2

3

4

5

6

91.3

9.0

9.0

0.0

0.0

0.0

9.0

66.1

41.5

0.0

0.0

0.0

9.0

41.5

66.1

0.0

0.0

0.0

0.0

0.0

0.0

12.4

0.0

0.0

0.0

0.0

0.0

0.0

6.1

0.0

0.0

0.0

0.0

0.0

0.0

6.1
Elastic constants [In]

1

2

3

4

5

6

55.8

25.6

35.2

0.0

0.0

0.0

25.6

55.8

35.2

0.0

0.0

0.0

35.2

35.2

46.0

0.0

0.0

0.0

0.0

0.0

0.0

15.7

0.0

0.0

0.0

0.0

0.0

0.0

15.7

0.0

0.0

0.0

0.0

0.0

0.0

6.0
Elastic constants [Sn]

1

2

3

4

5

6

77.5

11.8

23.8

0.0

0.0

0.0

11.8

77.5

23.8

0.0

0.0

0.0

23.8

23.8

69.9

0.0

0.0

0.0

0.0

0.0

0.0

7.4

0.0

0.0

0.0

0.0

0.0

0.0

7.4

0.0

0.0

0.0

0.0

0.0

0.0

4.2
Elastic constants [Sn(tI2)]

1

2

3

4

5

6

35.9

39.5

35.9

0.0

0.0

0.0

39.5

35.9

35.9

0.0

0.0

0.0

35.9

35.9

59.2

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

31.1
Elastic constants [Si(I4mmm)]

1

2

3

4

5

6

50.3

12.5

29.4

0.0

0.0

0.0

12.5

50.3

29.4

0.0

0.0

0.0

29.4

29.4

56.3

0.0

0.0

0.0

0.0

0.0

0.0

3.0

0.0

0.0

0.0

0.0

0.0

0.0

3.0

0.0

0.0

0.0

0.0

0.0

0.0

0.0