polymlp-00008-hybrid-0004 (Ba-2024-06-06-hybrid)

Energy distribution

../../../../_images/distribution2284.png

Prototype structure energy

../../../../_images/polymlp_icsd_pred109.png

Equation of state

../../../../_images/polymlp_eos109.png

Equation of state for each structure

../../../../_images/polymlp_eos_sep109.png

Phonon density of states

../../../../_images/polymlp_phonon_dos109.png

Prototype structure energy

Prototype structure energy

Prototype

MLP (eV/atom)

DFT (eV/atom)

icsd-76156-[bcc-W]

-1.87756

-1.8778

icsd-656457-[Po(hR1)]

-1.87756

-1.87781

icsd-43216-[Sn(tI2)]

-1.87756

-1.87781

icsd-246446-[Bi(III)]

-1.87755

-1.87782

icsd-644520-[N2(epsilon)]

-1.87753

-1.87773

icsd-648333-[Pa]

-1.87752

-1.87779

icsd-30606-[Se(beta)]

-1.87748

-1.87773

icsd-97742-[Sb2Te3]

-1.87746

-1.87763

icsd-52412-[Sc]

-1.87745

-1.87767

icsd-194468-[I2]

-1.87732

-1.87735

icsd-109012-[Li(cI16)]

-1.87709

-1.87726

icsd-652876-[hcp-Mg]

-1.86074

-1.8638

icsd-236858-[O8]

-1.86065

-1.86372

icsd-653381-[U]

-1.86047

-1.86371

icsd-652633-[Sm]

-1.86019

-1.85978

icsd-161381-[K(HP)]

-1.85996

-1.85936

icsd-182587-[Nickeline-NiAs]

-1.85996

-1.85937

icsd-52916-[La]

-1.85993

-1.85936

icsd-31692-[Pu(mP16)]

-1.85973

-1.86367

icsd-31829-[Graphite(3R)]

-1.85921

-1.85992

icsd-52914-[ccp-Cu]

-1.85921

-1.85967

icsd-104296-[Hg(LT)]

-1.85921

-1.85942

icsd-639810-[In]

-1.85917

-1.85987

icsd-168172-[I(Immm)]

-1.85915

-1.85986

icsd-57192-[Cs(tP8)]

-1.8591

-1.8595

icsd-189786-[Si(oS16)]

-1.85908

-1.85954

icsd-157920-[IrV]

-1.859

-1.85959

icsd-108682-[Pr(hP6)]

-1.8586

-1.85877

icsd-248500-[O2(mS4)]

-1.85846

-1.85949

icsd-193439-[Graphite(2H)]

-1.8365

-1.83549

icsd-248474-[Pu(oF8)]

-1.83564

-1.83873

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

-1.83445

-1.83247

icsd-280872-[Ta(tP30)]

-1.83423

-1.83241

icsd-76041-[U(beta)]

-1.83282

-1.83249

icsd-108326-[Cr3Si]

-1.82923

-1.83033

icsd-642937-[Mn(cP20)]

-1.82893

-1.82492

icsd-187431-[CaHg2]

-1.82675

-1.82478

icsd-56897-[SmNiSb]

-1.82674

-1.82478

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

-1.82034

-1.82022

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

-1.8197

-1.8202

icsd-653797-[Pu(mS34)]

-1.81268

-1.81406

icsd-52501-[Te(mP4)]

-1.79839

-1.80033

icsd-165725-[Co(tP28)]

-1.78814

-1.79502

icsd-26482-[N2(cP8)]

-1.7865

-1.78413

icsd-245956-[Ge]

-1.78621

-1.78335

icsd-2091-[Se3S5]

-1.77546

-1.77639

icsd-105489-[FeB]

-1.77122

-1.76682

icsd-24892-[N2]

-1.76927

-1.77095

icsd-15535-[O2(hR2)]

-1.76927

-1.76972

icsd-609832-[P(black)]

-1.76323

-1.76466

icsd-43539-[Ga(Cmcm)]

-1.7616

-1.76876

icsd-165132-[B28]

-1.7334

-1.73355

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

-1.73141

-1.7358

icsd-26463-[S12]

-1.71936

-1.71863

icsd-56503-[GaSb]

-1.70104

-1.70028

icsd-236662-[Sn]

-1.70092

-1.70026

icsd-189460-[MnP]

-1.69882

-1.69874

icsd-162242-[Ca(III)]

-1.69876

-1.69859

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

-1.6987

-1.6987

icsd-653719-[Bi]

-1.69755

-1.70037

icsd-37090-[S6]

-1.6866

-1.69372

icsd-109018-[Cs(HP)]

-1.6811

-1.67567

icsd-42679-[Sb(mP4)]

-1.67419

-1.68168

icsd-162256-[Ga]

-1.66149

-1.66039

icsd-189436-[B(tP50)]

-1.64883

-1.64478

icsd-43211-[Po(alpha)]

-1.56773

-1.56786

icsd-181082-[C(P1)]

-1.56773

-1.5679

icsd-109027-[Sr(HP)]

-1.5677

-1.56794

icsd-88815-[Graphite(oS16)]

-1.5677

-1.56782

icsd-28540-[H2]

-1.56767

-1.56802

icsd-616526-[As]

-1.56765

-1.56796

icsd-653045-[Se(gamma)]

-1.56763

-1.56791

icsd-62747-[B(hR12)]

-1.52748

-1.52726

icsd-173517-[Ge(HP)]

-1.46636

-1.46325

icsd-185973-[C3N2]

-1.44069

-1.44058

icsd-31170-[C(P63mc)]

-1.35157

-1.35232

icsd-88820-[Si(HP)]

-1.31329

-1.3151

icsd-182732-[BN(P1)]

-1.27467

-1.27248

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

-0.8887

-0.88424

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

-0.88806

-0.89217

icsd-167204-[Ge(hP8)]

-0.88804

-0.88837

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

-0.80216

-0.79996

Lattice constants

Lattice constants [Sn(tI2)] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

126.8912

5.0251

5.0251

5.0251

90.0

90.0

90.0

Lattice constants [Sn] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

239.8446

7.6386

7.6386

4.1106

90.0

90.0

90.0

Lattice constants [Sm] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

576.0111

4.4867

4.4867

33.04

90.0

90.0

120.0

Lattice constants [La] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

256.1884

4.4886

4.4886

14.6827

90.0

90.0

120.0

Lattice constants [sc] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

61.8806

3.9553

3.9553

3.9553

90.0

90.0

90.0

Lattice constants [fcc] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

256.7504

6.3558

6.3558

6.3558

90.0

90.0

90.0

Lattice constants [bcc] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

126.8913

5.0251

5.0251

5.0251

90.0

90.0

90.0

Lattice constants [hcp] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

255.5877

4.483

7.7647

7.3426

90.0

90.0

90.0

Elastic constants

Elastic constants [Sn(tI2)]

1

2

3

4

5

6

13.6

5.9

5.9

0.0

0.0

0.0

5.9

13.6

5.9

0.0

0.0

0.0

5.9

5.9

13.6

0.0

0.0

0.0

0.0

0.0

0.0

9.8

0.0

0.0

0.0

0.0

0.0

0.0

9.8

0.0

0.0

0.0

0.0

0.0

0.0

9.8

Elastic constants [Sn]

1

2

3

4

5

6

34.1

0.0

1.5

0.0

0.0

0.0

0.0

34.1

1.5

0.0

0.0

0.0

1.5

1.5

32.8

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 [Sm]

1

2

3

4

5

6

16.4

4.5

2.0

1.1

0.0

0.0

4.5

16.4

2.0

0.0

0.0

0.0

2.0

2.0

20.9

0.0

0.0

0.0

1.1

0.0

0.0

4.3

0.0

0.0

0.0

0.0

0.0

0.0

4.3

1.1

0.0

0.0

0.0

0.0

1.1

5.8

Elastic constants [La]

1

2

3

4

5

6

16.3

4.6

2.1

0.0

0.0

0.0

4.6

16.3

2.1

0.0

0.0

0.0

2.1

2.1

20.3

0.0

0.0

0.0

0.0

0.0

0.0

4.0

0.0

0.0

0.0

0.0

0.0

0.0

4.0

0.0

0.0

0.0

0.0

0.0

0.0

5.7

Elastic constants [sc]

1

2

3

4

5

6

39.1

0.0

0.0

0.0

0.0

0.0

0.0

39.1

0.0

0.0

0.0

0.0

0.0

0.0

39.1

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 [fcc]

1

2

3

4

5

6

8.9

7.3

7.3

0.0

0.0

0.0

7.3

8.9

7.3

0.0

0.0

0.0

7.3

7.3

8.9

0.0

0.0

0.0

0.0

0.0

0.0

7.8

0.0

0.0

0.0

0.0

0.0

0.0

7.8

0.0

0.0

0.0

0.0

0.0

0.0

7.8

Elastic constants [bcc]

1

2

3

4

5

6

13.6

5.9

5.9

0.0

0.0

0.0

5.9

13.6

5.9

0.0

0.0

0.0

5.9

5.9

13.6

0.0

0.0

0.0

0.0

0.0

0.0

9.8

0.0

0.0

0.0

0.0

0.0

0.0

9.8

0.0

0.0

0.0

0.0

0.0

0.0

9.8

Elastic constants [hcp]

1

2

3

4

5

6

16.5

4.4

1.7

0.0

0.0

0.0

4.4

16.5

1.7

0.0

0.0

0.0

1.7

1.7

22.1

0.0

0.0

0.0

0.0

0.0

0.0

4.9

0.0

0.0

0.0

0.0

0.0

0.0

4.9

0.0

0.0

0.0

0.0

0.0

0.0

6.0