polymlp-00270-hybrid-0004 (Ba-2024-06-06-hybrid)

Energy distribution

../../../../_images/distribution2292.png

Prototype structure energy

../../../../_images/polymlp_icsd_pred117.png

Equation of state

../../../../_images/polymlp_eos117.png

Equation of state for each structure

../../../../_images/polymlp_eos_sep117.png

Phonon density of states

../../../../_images/polymlp_phonon_dos117.png

Prototype structure energy

Prototype structure energy

Prototype

MLP (eV/atom)

DFT (eV/atom)

icsd-76156-[bcc-W]

-1.87782

-1.8778

icsd-656457-[Po(hR1)]

-1.87782

-1.87781

icsd-43216-[Sn(tI2)]

-1.87782

-1.87781

icsd-246446-[Bi(III)]

-1.87782

-1.87782

icsd-644520-[N2(epsilon)]

-1.8778

-1.87773

icsd-648333-[Pa]

-1.8778

-1.87779

icsd-30606-[Se(beta)]

-1.87776

-1.87773

icsd-52412-[Sc]

-1.87774

-1.87767

icsd-97742-[Sb2Te3]

-1.87774

-1.87763

icsd-194468-[I2]

-1.87758

-1.87735

icsd-109012-[Li(cI16)]

-1.8775

-1.87726

icsd-652876-[hcp-Mg]

-1.8634

-1.8638

icsd-236858-[O8]

-1.86333

-1.86372

icsd-653381-[U]

-1.86309

-1.86371

icsd-31692-[Pu(mP16)]

-1.86259

-1.86367

icsd-652633-[Sm]

-1.8601

-1.85978

icsd-31829-[Graphite(3R)]

-1.85966

-1.85992

icsd-52914-[ccp-Cu]

-1.85966

-1.85967

icsd-104296-[Hg(LT)]

-1.85966

-1.85942

icsd-639810-[In]

-1.85962

-1.85987

icsd-168172-[I(Immm)]

-1.85959

-1.85986

icsd-57192-[Cs(tP8)]

-1.85954

-1.8595

icsd-189786-[Si(oS16)]

-1.85953

-1.85954

icsd-157920-[IrV]

-1.85943

-1.85959

icsd-161381-[K(HP)]

-1.85929

-1.85936

icsd-182587-[Nickeline-NiAs]

-1.85929

-1.85937

icsd-52916-[La]

-1.85928

-1.85936

icsd-248500-[O2(mS4)]

-1.85898

-1.85949

icsd-108682-[Pr(hP6)]

-1.85896

-1.85877

icsd-248474-[Pu(oF8)]

-1.83835

-1.83873

icsd-193439-[Graphite(2H)]

-1.83539

-1.83549

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

-1.83316

-1.83247

icsd-280872-[Ta(tP30)]

-1.83299

-1.83241

icsd-76041-[U(beta)]

-1.83208

-1.83249

icsd-108326-[Cr3Si]

-1.83063

-1.83033

icsd-642937-[Mn(cP20)]

-1.82483

-1.82492

icsd-56897-[SmNiSb]

-1.82453

-1.82478

icsd-187431-[CaHg2]

-1.82453

-1.82478

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

-1.82018

-1.82022

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

-1.81977

-1.8202

icsd-653797-[Pu(mS34)]

-1.81386

-1.81406

icsd-52501-[Te(mP4)]

-1.79944

-1.80033

icsd-165725-[Co(tP28)]

-1.79297

-1.79502

icsd-26482-[N2(cP8)]

-1.78422

-1.78413

icsd-245956-[Ge]

-1.78349

-1.78335

icsd-2091-[Se3S5]

-1.77584

-1.77639

icsd-24892-[N2]

-1.77049

-1.77095

icsd-15535-[O2(hR2)]

-1.77042

-1.76972

icsd-43539-[Ga(Cmcm)]

-1.76832

-1.76876

icsd-105489-[FeB]

-1.76685

-1.76682

icsd-609832-[P(black)]

-1.76461

-1.76466

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

-1.73606

-1.7358

icsd-165132-[B28]

-1.73379

-1.73355

icsd-26463-[S12]

-1.71873

-1.71863

icsd-236662-[Sn]

-1.70118

-1.70026

icsd-56503-[GaSb]

-1.7011

-1.70028

icsd-653719-[Bi]

-1.69988

-1.70037

icsd-189460-[MnP]

-1.69908

-1.69874

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

-1.69899

-1.6987

icsd-162242-[Ca(III)]

-1.69899

-1.69859

icsd-37090-[S6]

-1.69179

-1.69372

icsd-42679-[Sb(mP4)]

-1.68128

-1.68168

icsd-109018-[Cs(HP)]

-1.67594

-1.67567

icsd-162256-[Ga]

-1.66068

-1.66039

icsd-189436-[B(tP50)]

-1.64457

-1.64478

icsd-109027-[Sr(HP)]

-1.56794

-1.56794

icsd-181082-[C(P1)]

-1.56794

-1.5679

icsd-28540-[H2]

-1.56793

-1.56802

icsd-616526-[As]

-1.56793

-1.56796

icsd-43211-[Po(alpha)]

-1.56792

-1.56786

icsd-88815-[Graphite(oS16)]

-1.56791

-1.56782

icsd-653045-[Se(gamma)]

-1.5679

-1.56791

icsd-62747-[B(hR12)]

-1.52724

-1.52726

icsd-173517-[Ge(HP)]

-1.46411

-1.46325

icsd-185973-[C3N2]

-1.44139

-1.44058

icsd-31170-[C(P63mc)]

-1.35189

-1.35232

icsd-88820-[Si(HP)]

-1.31475

-1.3151

icsd-182732-[BN(P1)]

-1.27326

-1.27248

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

-0.89143

-0.89217

icsd-167204-[Ge(hP8)]

-0.88856

-0.88837

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

-0.88514

-0.88424

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

-0.80106

-0.79996

Lattice constants

Lattice constants [Sn(tI2)] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

126.8749

5.0249

5.0249

5.0249

90.0

90.0

90.0

Lattice constants [Sn] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

243.043

7.6787

7.6787

4.122

90.0

90.0

90.0

Lattice constants [Sm] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

576.9354

4.4865

4.4865

33.0958

90.0

90.0

120.0

Lattice constants [La] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

256.8865

4.4941

4.4941

14.6865

90.0

90.0

120.0

Lattice constants [sc] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

62.0658

3.9593

3.9593

3.9593

90.0

90.0

90.0

Lattice constants [fcc] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

256.885

6.3569

6.3569

6.3569

90.0

90.0

90.0

Lattice constants [bcc] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

126.875

5.0249

5.0249

5.0249

90.0

90.0

90.0

Lattice constants [hcp] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

127.3766

4.4741

4.4741

7.3475

90.0

90.0

120.0

Elastic constants

Elastic constants [Sn(tI2)]

1

2

3

4

5

6

12.2

7.1

7.1

0.0

0.0

0.0

7.1

12.2

7.1

0.0

0.0

0.0

7.1

7.1

12.2

0.0

0.0

0.0

0.0

0.0

0.0

10.8

0.0

0.0

0.0

0.0

0.0

0.0

10.8

0.0

0.0

0.0

0.0

0.0

0.0

10.8

Elastic constants [Sn]

1

2

3

4

5

6

31.1

0.0

0.0

0.0

0.0

0.0

0.0

31.1

0.0

0.0

0.0

0.0

0.0

0.0

34.1

0.0

0.0

0.0

0.0

0.0

0.0

0.8

0.0

0.0

0.0

0.0

0.0

0.0

0.8

0.0

0.0

0.0

0.0

0.0

0.0

0.0

Elastic constants [Sm]

1

2

3

4

5

6

18.7

5.2

1.8

1.4

0.0

0.0

5.2

18.7

1.8

0.0

0.0

0.0

1.8

1.8

18.2

0.0

0.0

0.0

1.4

0.0

0.0

4.3

0.0

0.0

0.0

0.0

0.0

0.0

4.3

1.4

0.0

0.0

0.0

0.0

1.4

6.7

Elastic constants [La]

1

2

3

4

5

6

18.3

5.1

2.1

0.0

0.0

0.0

5.1

18.3

2.1

0.0

0.0

0.0

2.1

2.1

18.3

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

6.6

Elastic constants [sc]

1

2

3

4

5

6

31.3

0.0

0.0

0.0

0.0

0.0

0.0

31.3

0.0

0.0

0.0

0.0

0.0

0.0

31.3

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

7.4

7.4

0.0

0.0

0.0

7.4

8.9

7.4

0.0

0.0

0.0

7.4

7.4

8.9

0.0

0.0

0.0

0.0

0.0

0.0

9.4

0.0

0.0

0.0

0.0

0.0

0.0

9.4

0.0

0.0

0.0

0.0

0.0

0.0

9.4

Elastic constants [bcc]

1

2

3

4

5

6

12.2

7.1

7.1

0.0

0.0

0.0

7.1

12.2

7.1

0.0

0.0

0.0

7.1

7.1

12.2

0.0

0.0

0.0

0.0

0.0

0.0

10.8

0.0

0.0

0.0

0.0

0.0

0.0

10.8

0.0

0.0

0.0

0.0

0.0

0.0

10.8

Elastic constants [hcp]

1

2

3

4

5

6

19.2

5.0

1.3

0.0

0.0

0.0

5.0

19.2

1.3

0.0

0.0

0.0

1.3

1.3

20.1

0.0

0.0

0.0

0.0

0.0

0.0

5.4

0.0

0.0

0.0

0.0

0.0

0.0

5.4

0.0

0.0

0.0

0.0

0.0

0.0

7.1