polymlp-00253 (Pb-2024-06-05)

Energy distribution

../../../../_images/distribution2640.png

Prototype structure energy

../../../../_images/polymlp_icsd_pred465.png

Equation of state

../../../../_images/polymlp_eos465.png

Equation of state for each structure

../../../../_images/polymlp_eos_sep465.png

Phonon density of states

../../../../_images/polymlp_phonon_dos465.png

Prototype structure energy

Prototype structure energy

Prototype

MLP (eV/atom)

DFT (eV/atom)

icsd-168172-[I(Immm)]

-2.98746

-2.99154

icsd-639810-[In]

-2.98746

-2.99154

icsd-157920-[IrV]

-2.98746

-2.99152

icsd-189460-[MnP]

-2.98745

-2.99246

icsd-194468-[I2]

-2.98744

-2.99246

icsd-52914-[ccp-Cu]

-2.98744

-2.99246

icsd-97742-[Sb2Te3]

-2.98742

-2.9879

icsd-2091-[Se3S5]

-2.98739

-2.9866

icsd-57192-[Cs(tP8)]

-2.98739

-2.99151

icsd-189786-[Si(oS16)]

-2.98738

-2.99147

icsd-248500-[O2(mS4)]

-2.98738

-2.98884

icsd-104296-[Hg(LT)]

-2.98734

-2.98813

icsd-108682-[Pr(hP6)]

-2.98721

-2.98802

icsd-161381-[K(HP)]

-2.9792

-2.98358

icsd-52916-[La]

-2.97919

-2.98356

icsd-30606-[Se(beta)]

-2.97918

-2.97829

icsd-236858-[O8]

-2.97321

-2.9724

icsd-652633-[Sm]

-2.97307

-2.97273

icsd-31692-[Pu(mP16)]

-2.97284

-2.96868

icsd-246446-[Bi(III)]

-2.96016

-2.96142

icsd-648333-[Pa]

-2.96016

-2.96142

icsd-43216-[Sn(tI2)]

-2.96013

-2.96143

icsd-52412-[Sc]

-2.96006

-2.9597

icsd-105489-[FeB]

-2.96004

-2.96047

icsd-248474-[Pu(oF8)]

-2.95816

-2.9585

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

-2.95765

-2.95755

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

-2.95495

-2.95461

icsd-109012-[Li(cI16)]

-2.95153

-2.95138

icsd-76041-[U(beta)]

-2.9472

-2.94754

icsd-76156-[bcc-W]

-2.94422

-2.94648

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

-2.94383

-2.94573

icsd-52501-[Te(mP4)]

-2.94382

-2.94258

icsd-280872-[Ta(tP30)]

-2.94381

-2.94569

icsd-656457-[Po(hR1)]

-2.9438

-2.94397

icsd-644520-[N2(epsilon)]

-2.94347

-2.94513

icsd-56897-[SmNiSb]

-2.9371

-2.93652

icsd-187431-[CaHg2]

-2.93693

-2.93638

icsd-642937-[Mn(cP20)]

-2.93561

-2.93508

icsd-26482-[N2(cP8)]

-2.93106

-2.93138

icsd-27249-[CO]

-2.93101

-2.93133

icsd-653797-[Pu(mS34)]

-2.92857

-2.92901

icsd-108326-[Cr3Si]

-2.92764

-2.92465

icsd-24892-[N2]

-2.92611

-2.92478

icsd-165725-[Co(tP28)]

-2.92175

-2.9237

icsd-15535-[O2(hR2)]

-2.92139

-2.92234

icsd-43539-[Ga(Cmcm)]

-2.92086

-2.92293

icsd-37090-[S6]

-2.91295

-2.91255

icsd-165132-[B28]

-2.90963

-2.91025

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

-2.8945

-2.89538

icsd-173517-[Ge(HP)]

-2.89379

-2.89287

icsd-653381-[U]

-2.8825

-2.88234

icsd-28540-[H2]

-2.88231

-2.88441

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

-2.88222

-2.88408

icsd-162242-[Ca(III)]

-2.88216

-2.8838

icsd-609832-[P(black)]

-2.87935

-2.8796

icsd-109018-[Cs(HP)]

-2.86762

-2.86734

icsd-43251-[S8(Fddd)]

-2.85975

-2.86019

icsd-189436-[B(tP50)]

-2.85291

-2.85277

icsd-162256-[Ga]

-2.85039

-2.84819

icsd-56503-[GaSb]

-2.8498

-2.84867

icsd-236662-[Sn]

-2.84979

-2.84868

icsd-182587-[Nickeline-NiAs]

-2.8457

-2.84735

icsd-188336-[(Ca8)xCa2]

-2.83493

-2.83782

icsd-62747-[B(hR12)]

-2.82354

-2.8252

icsd-616526-[As]

-2.7939

-2.79679

icsd-653045-[Se(gamma)]

-2.79349

-2.79595

icsd-181082-[C(P1)]

-2.79347

-2.79211

icsd-109027-[Sr(HP)]

-2.79346

-2.7921

icsd-43211-[Po(alpha)]

-2.79345

-2.79209

icsd-88815-[Graphite(oS16)]

-2.78551

-2.78784

icsd-31829-[Graphite(3R)]

-2.72482

-2.72447

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

-2.72481

-2.72456

icsd-167204-[Ge(hP8)]

-2.70116

-2.70137

icsd-88820-[Si(HP)]

-2.69953

-2.69999

icsd-245950-[Ge(cF136)]

-2.69652

-2.69643

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

-2.68313

-2.68314

icsd-245956-[Ge]

-2.65775

-2.65741

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

-2.64779

-2.64726

icsd-185973-[C3N2]

-2.63042

-2.63312

icsd-31170-[C(P63mc)]

-2.62616

-2.62316

icsd-193439-[Graphite(2H)]

-2.62604

-2.62307

icsd-26463-[S12]

-2.46904

-2.46739

Lattice constants

Lattice constants [fcc] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

127.1973

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

63.4083

3.9876

3.9876

3.9876

90.0

90.0

90.0
Lattice constants [sc] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

34.2149

3.2464

3.2464

3.2464

90.0

90.0

90.0
Lattice constants [diamond] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

348.8596

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

32.9585

3.412

3.412

3.269

90.0

90.0

120.0
Lattice constants [In] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

63.5987

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

132.2872

6.2768

6.2768

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

63.6738

4.2231

4.2231

3.5702

90.0

90.0

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

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

357.8743

10.2688

10.2688

3.3939

90.0

90.0

90.0

Elastic constants

Elastic constants [fcc]

1

2

3

4

5

6

45.2

34.8

34.8

0.0

0.0

0.0

34.8

45.2

34.8

0.0

0.0

0.0

34.8

34.8

45.2

0.0

0.0

0.0

0.0

0.0

0.0

15.4

0.0

0.0

0.0

0.0

0.0

0.0

15.4

0.0

0.0

0.0

0.0

0.0

0.0

15.4
Elastic constants [bcc]

1

2

3

4

5

6

21.8

48.0

48.0

0.0

0.0

0.0

48.0

21.8

48.0

0.0

0.0

0.0

48.0

48.0

21.8

0.0

0.0

0.0

0.0

0.0

0.0

13.4

0.0

0.0

0.0

0.0

0.0

0.0

13.4

0.0

0.0

0.0

0.0

0.0

0.0

13.4
Elastic constants [sc]

1

2

3

4

5

6

72.4

16.8

16.8

0.0

0.0

0.0

16.8

72.4

16.8

0.0

0.0

0.0

16.8

16.8

72.4

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

31.1

21.6

21.6

0.0

0.0

0.0

21.6

31.1

21.6

0.0

0.0

0.0

21.6

21.6

31.1

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

90.7

8.9

8.9

0.0

0.0

0.0

8.9

65.2

41.4

0.0

0.0

0.0

8.9

41.4

65.2

0.0

0.0

0.0

0.0

0.0

0.0

12.1

0.0

0.0

0.0

0.0

0.0

0.0

5.8

0.0

0.0

0.0

0.0

0.0

0.0

5.8
Elastic constants [In]

1

2

3

4

5

6

55.2

25.0

34.8

0.0

0.0

0.0

25.0

55.2

34.8

0.0

0.0

0.0

34.8

34.8

45.2

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

16.3

0.0

0.0

0.0

0.0

0.0

0.0

5.8
Elastic constants [Sn]

1

2

3

4

5

6

75.4

11.3

23.5

0.0

0.0

0.0

11.3

75.4

23.5

0.0

0.0

0.0

23.5

23.5

70.0

0.0

0.0

0.0

0.0

0.0

0.0

8.2

0.0

0.0

0.0

0.0

0.0

0.0

8.2

0.0

0.0

0.0

0.0

0.0

0.0

4.1
Elastic constants [Sn(tI2)]

1

2

3

4

5

6

35.8

39.8

35.5

0.0

0.0

0.0

39.8

35.8

35.5

0.0

0.0

0.0

35.5

35.5

59.5

0.0

0.0

0.0

0.0

0.0

0.0

13.7

0.0

0.0

0.0

0.0

0.0

0.0

13.7

0.0

0.0

0.0

0.0

0.0

0.0

30.0
Elastic constants [Si(I4mmm)]

1

2

3

4

5

6

52.7

15.8

25.7

0.0

0.0

0.0

15.8

52.7

25.7

0.0

0.0

0.0

25.7

25.7

50.9

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