polymlp-00064 (Pb-2024-06-05)

Energy distribution

../../../../_images/distribution2631.png

Prototype structure energy

../../../../_images/polymlp_icsd_pred456.png

Equation of state

../../../../_images/polymlp_eos456.png

Equation of state for each structure

../../../../_images/polymlp_eos_sep456.png

Phonon density of states

../../../../_images/polymlp_phonon_dos456.png

Prototype structure energy

Prototype structure energy

Prototype

MLP (eV/atom)

DFT (eV/atom)

icsd-168172-[I(Immm)]

-2.98718

-2.99154

icsd-639810-[In]

-2.98718

-2.99154

icsd-157920-[IrV]

-2.98717

-2.99152

icsd-189460-[MnP]

-2.98717

-2.99246

icsd-194468-[I2]

-2.98716

-2.99246

icsd-52914-[ccp-Cu]

-2.98716

-2.99246

icsd-97742-[Sb2Te3]

-2.98714

-2.9879

icsd-57192-[Cs(tP8)]

-2.98711

-2.99151

icsd-2091-[Se3S5]

-2.98711

-2.9866

icsd-189786-[Si(oS16)]

-2.98711

-2.99147

icsd-248500-[O2(mS4)]

-2.9871

-2.98884

icsd-104296-[Hg(LT)]

-2.98706

-2.98813

icsd-108682-[Pr(hP6)]

-2.98694

-2.98802

icsd-30606-[Se(beta)]

-2.97863

-2.97829

icsd-161381-[K(HP)]

-2.97859

-2.98358

icsd-52916-[La]

-2.97858

-2.98356

icsd-652633-[Sm]

-2.97409

-2.97273

icsd-236858-[O8]

-2.9712

-2.9724

icsd-31692-[Pu(mP16)]

-2.9711

-2.96868

icsd-648333-[Pa]

-2.95995

-2.96142

icsd-246446-[Bi(III)]

-2.95994

-2.96142

icsd-43216-[Sn(tI2)]

-2.9599

-2.96143

icsd-52412-[Sc]

-2.9598

-2.9597

icsd-105489-[FeB]

-2.95978

-2.96047

icsd-248474-[Pu(oF8)]

-2.9594

-2.9585

icsd-109012-[Li(cI16)]

-2.95638

-2.95138

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

-2.95315

-2.95755

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

-2.95256

-2.95461

icsd-76041-[U(beta)]

-2.94569

-2.94754

icsd-76156-[bcc-W]

-2.9455

-2.94648

icsd-656457-[Po(hR1)]

-2.94488

-2.94397

icsd-642937-[Mn(cP20)]

-2.94448

-2.93508

icsd-644520-[N2(epsilon)]

-2.94255

-2.94513

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

-2.94223

-2.94573

icsd-280872-[Ta(tP30)]

-2.94221

-2.94569

icsd-52501-[Te(mP4)]

-2.94179

-2.94258

icsd-187431-[CaHg2]

-2.93694

-2.93638

icsd-56897-[SmNiSb]

-2.93654

-2.93652

icsd-26482-[N2(cP8)]

-2.93122

-2.93138

icsd-27249-[CO]

-2.93108

-2.93133

icsd-108326-[Cr3Si]

-2.9283

-2.92465

icsd-653797-[Pu(mS34)]

-2.92716

-2.92901

icsd-15535-[O2(hR2)]

-2.92338

-2.92234

icsd-24892-[N2]

-2.92332

-2.92478

icsd-43539-[Ga(Cmcm)]

-2.9227

-2.92293

icsd-165725-[Co(tP28)]

-2.92137

-2.9237

icsd-37090-[S6]

-2.91634

-2.91255

icsd-165132-[B28]

-2.9132

-2.91025

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

-2.89427

-2.89538

icsd-173517-[Ge(HP)]

-2.8904

-2.89287

icsd-28540-[H2]

-2.88329

-2.88441

icsd-653381-[U]

-2.88268

-2.88234

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

-2.88257

-2.88408

icsd-162242-[Ca(III)]

-2.88248

-2.8838

icsd-609832-[P(black)]

-2.87923

-2.8796

icsd-109018-[Cs(HP)]

-2.8695

-2.86734

icsd-43251-[S8(Fddd)]

-2.85925

-2.86019

icsd-56503-[GaSb]

-2.85148

-2.84867

icsd-236662-[Sn]

-2.85148

-2.84868

icsd-189436-[B(tP50)]

-2.85115

-2.85277

icsd-162256-[Ga]

-2.84879

-2.84819

icsd-182587-[Nickeline-NiAs]

-2.84599

-2.84735

icsd-188336-[(Ca8)xCa2]

-2.83501

-2.83782

icsd-62747-[B(hR12)]

-2.81692

-2.8252

icsd-616526-[As]

-2.79392

-2.79679

icsd-181082-[C(P1)]

-2.79337

-2.79211

icsd-109027-[Sr(HP)]

-2.79336

-2.7921

icsd-43211-[Po(alpha)]

-2.79336

-2.79209

icsd-653045-[Se(gamma)]

-2.79335

-2.79595

icsd-88815-[Graphite(oS16)]

-2.78027

-2.78784

icsd-31829-[Graphite(3R)]

-2.7213

-2.72447

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

-2.72126

-2.72456

icsd-167204-[Ge(hP8)]

-2.70594

-2.70137

icsd-88820-[Si(HP)]

-2.69912

-2.69999

icsd-245950-[Ge(cF136)]

-2.69689

-2.69643

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

-2.69007

-2.68314

icsd-245956-[Ge]

-2.66098

-2.65741

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

-2.64642

-2.64726

icsd-185973-[C3N2]

-2.62667

-2.63312

icsd-31170-[C(P63mc)]

-2.62585

-2.62316

icsd-193439-[Graphite(2H)]

-2.62575

-2.62307

icsd-26463-[S12]

-2.47083

-2.46739

Lattice constants

Lattice constants [fcc] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

127.1684

5.0287

5.0287

5.0287

90.0

90.0

90.0
Lattice constants [bcc] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

63.4336

3.9882

3.9882

3.9882

90.0

90.0

90.0
Lattice constants [sc] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

34.2311

3.2469

3.2469

3.2469

90.0

90.0

90.0
Lattice constants [diamond] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

347.7761

7.0323

7.0323

7.0323

90.0

90.0

90.0
Lattice constants [Ga] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

32.9536

3.4129

3.4129

3.2669

90.0

90.0

120.0
Lattice constants [In] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

63.5842

3.5558

3.5558

5.0288

90.0

90.0

90.0
Lattice constants [Sn] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

132.2012

6.2748

6.2748

3.3577

90.0

90.0

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

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

63.6089

4.2225

4.2225

3.5677

90.0

90.0

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

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

364.184

8.2268

8.2268

5.3809

90.0

90.0

90.0

Elastic constants

Elastic constants [fcc]

1

2

3

4

5

6

40.8

32.8

32.8

0.0

0.0

0.0

32.8

40.8

32.8

0.0

0.0

0.0

32.8

32.8

40.8

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

0.0

0.0

0.0

0.0

0.0

0.0

14.8
Elastic constants [bcc]

1

2

3

4

5

6

28.6

47.5

47.5

0.0

0.0

0.0

47.5

28.6

47.5

0.0

0.0

0.0

47.5

47.5

28.6

0.0

0.0

0.0

0.0

0.0

0.0

19.3

0.0

0.0

0.0

0.0

0.0

0.0

19.3

0.0

0.0

0.0

0.0

0.0

0.0

19.3
Elastic constants [sc]

1

2

3

4

5

6

72.9

18.4

18.4

0.0

0.0

0.0

18.4

72.9

18.4

0.0

0.0

0.0

18.4

18.4

72.9

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

22.9

22.9

0.0

0.0

0.0

22.9

31.0

22.9

0.0

0.0

0.0

22.9

22.9

31.0

0.0

0.0

0.0

0.0

0.0

0.0

28.6

0.0

0.0

0.0

0.0

0.0

0.0

28.6

0.0

0.0

0.0

0.0

0.0

0.0

28.6
Elastic constants [Ga]

1

2

3

4

5

6

78.4

13.3

13.3

0.0

0.0

0.0

13.3

72.1

39.0

0.0

0.0

0.0

13.3

39.0

72.1

0.0

0.0

0.0

0.0

0.0

0.0

15.9

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

0.3
Elastic constants [In]

1

2

3

4

5

6

51.8

21.7

32.8

0.0

0.0

0.0

21.7

51.8

32.8

0.0

0.0

0.0

32.8

32.8

40.8

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

3.9
Elastic constants [Sn]

1

2

3

4

5

6

75.0

16.1

25.5

0.0

0.0

0.0

16.1

75.0

25.5

0.0

0.0

0.0

25.5

25.5

65.0

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

0.0
Elastic constants [Sn(tI2)]

1

2

3

4

5

6

39.7

50.1

33.2

0.0

0.0

0.0

50.1

39.7

33.2

0.0

0.0

0.0

33.2

33.2

57.1

0.0

0.0

0.0

0.0

0.0

0.0

14.1

0.0

0.0

0.0

0.0

0.0

0.0

14.1

0.0

0.0

0.0

0.0

0.0

0.0

24.5
Elastic constants [Si(I4mmm)]

1

2

3

4

5

6

57.5

7.1

12.4

0.0

0.0

0.0

7.1

57.5

12.4

0.0

0.0

0.0

12.4

12.4

59.6

0.0

0.0

0.0

0.0

0.0

0.0

8.9

0.0

0.0

0.0

0.0

0.0

0.0

8.9

0.0

0.0

0.0

0.0

0.0

0.0

1.5