polymlp-00238 (K-2024-06-05)

Energy distribution

../../../../_images/distribution2507.png

Prototype structure energy

../../../../_images/polymlp_icsd_pred332.png

Equation of state

../../../../_images/polymlp_eos332.png

Equation of state for each structure

../../../../_images/polymlp_eos_sep332.png

Phonon density of states

../../../../_images/polymlp_phonon_dos332.png

Prototype structure energy

Prototype structure energy

Prototype

MLP (eV/atom)

DFT (eV/atom)

icsd-652876-[hcp-Mg]

-0.86962

-0.8696

icsd-189460-[MnP]

-0.86954

-0.87001

icsd-652633-[Sm]

-0.86946

-0.86981

icsd-161381-[K(HP)]

-0.86945

-0.86937

icsd-52916-[La]

-0.86942

-0.86921

icsd-182587-[Nickeline-NiAs]

-0.86941

-0.86937

icsd-31170-[C(P63mc)]

-0.8694

-0.86928

icsd-15535-[O2(hR2)]

-0.8692

-0.86961

icsd-104296-[Hg(LT)]

-0.86918

-0.86906

icsd-52914-[ccp-Cu]

-0.86915

-0.86859

icsd-656457-[Po(hR1)]

-0.869

-0.86892

icsd-168172-[I(Immm)]

-0.869

-0.86908

icsd-76156-[bcc-W]

-0.86895

-0.86979

icsd-246446-[Bi(III)]

-0.86893

-0.86919

icsd-236858-[O8]

-0.8689

-0.86855

icsd-43216-[Sn(tI2)]

-0.86889

-0.8692

icsd-639810-[In]

-0.86885

-0.86905

icsd-97742-[Sb2Te3]

-0.8687

-0.86855

icsd-644520-[N2(epsilon)]

-0.8687

-0.8686

icsd-189786-[Si(oS16)]

-0.8687

-0.86872

icsd-52412-[Sc]

-0.86855

-0.86812

icsd-31692-[Pu(mP16)]

-0.86853

-0.86832

icsd-648333-[Pa]

-0.8685

-0.86902

icsd-105489-[FeB]

-0.86832

-0.8682

icsd-2091-[Se3S5]

-0.86831

-0.86811

icsd-109012-[Li(cI16)]

-0.86825

-0.86822

icsd-108682-[Pr(hP6)]

-0.86821

-0.86805

icsd-653381-[U]

-0.86819

-0.86819

icsd-52501-[Te(mP4)]

-0.86815

-0.86833

icsd-653045-[Se(gamma)]

-0.868

-0.86842

icsd-157920-[IrV]

-0.86784

-0.86799

icsd-248500-[O2(mS4)]

-0.86783

-0.86846

icsd-194468-[I2]

-0.86759

-0.86674

icsd-57192-[Cs(tP8)]

-0.86728

-0.86766

icsd-248474-[Pu(oF8)]

-0.86204

-0.86234

icsd-30606-[Se(beta)]

-0.86173

-0.86142

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

-0.86027

-0.86061

icsd-187431-[CaHg2]

-0.86017

-0.86011

icsd-56897-[SmNiSb]

-0.86015

-0.86007

icsd-280872-[Ta(tP30)]

-0.86014

-0.86049

icsd-76041-[U(beta)]

-0.86004

-0.86039

icsd-642937-[Mn(cP20)]

-0.85859

-0.85758

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

-0.858

-0.85872

icsd-108326-[Cr3Si]

-0.85725

-0.85741

icsd-653797-[Pu(mS34)]

-0.85459

-0.85459

icsd-26482-[N2(cP8)]

-0.85052

-0.85071

icsd-27249-[CO]

-0.85047

-0.85065

icsd-165725-[Co(tP28)]

-0.84154

-0.84171

icsd-24892-[N2]

-0.83985

-0.84016

icsd-31829-[Graphite(3R)]

-0.83983

-0.83992

icsd-173517-[Ge(HP)]

-0.82948

-0.8298

icsd-26463-[S12]

-0.82635

-0.82745

icsd-37090-[S6]

-0.82226

-0.82186

icsd-43251-[S8(Fddd)]

-0.81834

-0.81809

icsd-609832-[P(black)]

-0.81332

-0.81391

icsd-188336-[(Ca8)xCa2]

-0.81331

-0.81388

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

-0.81111

-0.81134

icsd-162242-[Ca(III)]

-0.81109

-0.81129

icsd-43539-[Ga(Cmcm)]

-0.8098

-0.80972

icsd-42679-[Sb(mP4)]

-0.80681

-0.80696

icsd-109018-[Cs(HP)]

-0.80661

-0.8065

icsd-653719-[Bi]

-0.80523

-0.80528

icsd-56503-[GaSb]

-0.80504

-0.80574

icsd-236662-[Sn]

-0.80504

-0.80575

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

-0.80345

-0.80352

icsd-162256-[Ga]

-0.79898

-0.79912

icsd-62747-[B(hR12)]

-0.79365

-0.79339

icsd-189436-[B(tP50)]

-0.78273

-0.78294

icsd-165132-[B28]

-0.7808

-0.78023

icsd-616526-[As]

-0.76444

-0.76428

icsd-181082-[C(P1)]

-0.76443

-0.76462

icsd-43211-[Po(alpha)]

-0.76443

-0.76462

icsd-88815-[Graphite(oS16)]

-0.76442

-0.76462

icsd-28540-[H2]

-0.76442

-0.76481

icsd-109027-[Sr(HP)]

-0.76439

-0.76457

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

-0.76433

-0.7645

icsd-182732-[BN(P1)]

-0.76428

-0.76447

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

-0.73725

-0.73668

icsd-185973-[C3N2]

-0.71093

-0.71054

icsd-193439-[Graphite(2H)]

-0.69183

-0.6917

icsd-245956-[Ge]

-0.6805

-0.67994

icsd-88820-[Si(HP)]

-0.68014

-0.67943

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

-0.57429

-0.57446

icsd-167204-[Ge(hP8)]

-0.57279

-0.57334

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

-0.57237

-0.57133

icsd-245950-[Ge(cF136)]

-0.56091

-0.56073

Lattice constants

Lattice constants [Sn(tI2)] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

147.356

5.2819

5.2819

5.2819

90.0

90.0

90.0

Lattice constants [Sn] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

306.06

8.2734

8.2734

4.4714

90.0

90.0

90.0

Lattice constants [Bi] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

147.3555

5.2819

5.2819

5.2819

90.0

90.0

90.0

Lattice constants [Sm] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

665.3439

4.7122

4.7122

34.599

90.0

90.0

120.0

Lattice constants [La] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

591.4382

4.7121

8.1615

15.3789

90.0

90.0

90.0

Lattice constants [diamond] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

890.3047

9.6201

9.6201

9.6201

90.0

90.0

90.0

Lattice constants [sc] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

79.2209

4.2948

4.2948

4.2948

90.0

90.0

90.0

Lattice constants [fcc] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

295.5985

6.6614

6.6614

6.6614

90.0

90.0

90.0

Lattice constants [bcc] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

147.3554

5.2819

5.2819

5.2819

90.0

90.0

90.0

Lattice constants [hcp] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

295.7819

4.7144

8.1657

7.6833

90.0

90.0

90.0

Elastic constants

Elastic constants [Sn(tI2)]

1

2

3

4

5

6

4.1

3.4

3.4

0.0

0.0

0.0

3.4

4.1

3.4

0.0

0.0

0.0

3.4

3.4

4.1

0.0

0.0

0.0

0.0

0.0

0.0

2.7

0.0

0.0

0.0

0.0

0.0

0.0

2.7

0.0

0.0

0.0

0.0

0.0

0.0

2.7

Elastic constants [Sn]

1

2

3

4

5

6

8.7

0.0

1.0

0.0

0.0

0.0

0.0

8.7

1.0

0.0

0.0

0.0

1.0

1.0

8.0

0.0

0.0

0.0

0.0

0.0

0.0

0.2

0.0

0.0

0.0

0.0

0.0

0.0

0.2

0.0

0.0

0.0

0.0

0.0

0.0

0.0

Elastic constants [Bi]

1

2

3

4

5

6

6.4

1.0

3.4

0.0

0.0

0.0

1.0

6.4

3.4

0.0

0.0

0.0

3.4

3.4

4.1

0.0

0.0

0.0

0.0

0.0

0.0

2.7

0.0

0.0

0.0

0.0

0.0

0.0

2.7

0.0

0.0

0.0

0.0

0.0

0.0

0.3

Elastic constants [Sm]

1

2

3

4

5

6

6.2

2.5

1.9

0.4

0.0

0.0

2.5

6.2

1.9

0.0

0.0

0.0

1.9

1.9

7.0

0.0

0.0

0.0

0.4

0.0

0.0

1.1

0.0

0.0

0.0

0.0

0.0

0.0

1.1

0.4

0.0

0.0

0.0

0.0

0.4

1.9

Elastic constants [La]

1

2

3

4

5

6

6.2

2.5

1.9

0.0

0.0

0.0

2.5

6.2

1.9

0.0

0.0

0.0

1.9

1.9

7.1

0.0

0.0

0.0

0.0

0.0

0.0

1.1

0.0

0.0

0.0

0.0

0.0

0.0

1.1

0.0

0.0

0.0

0.0

0.0

0.0

1.9

Elastic constants [diamond]

1

2

3

4

5

6

0.2

1.8

1.8

0.0

0.0

0.0

1.8

0.2

1.8

0.0

0.0

0.0

1.8

1.8

0.2

0.0

0.0

0.0

0.0

0.0

0.0

1.0

0.0

0.0

0.0

0.0

0.0

0.0

1.0

0.0

0.0

0.0

0.0

0.0

0.0

1.0

Elastic constants [sc]

1

2

3

4

5

6

8.8

0.0

0.0

0.0

0.0

0.0

0.0

8.8

0.0

0.0

0.0

0.0

0.0

0.0

8.8

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

4.1

3.3

3.3

0.0

0.0

0.0

3.3

4.1

3.3

0.0

0.0

0.0

3.3

3.3

4.1

0.0

0.0

0.0

0.0

0.0

0.0

2.6

0.0

0.0

0.0

0.0

0.0

0.0

2.6

0.0

0.0

0.0

0.0

0.0

0.0

2.6

Elastic constants [bcc]

1

2

3

4

5

6

4.1

3.4

3.4

0.0

0.0

0.0

3.4

4.1

3.4

0.0

0.0

0.0

3.4

3.4

4.1

0.0

0.0

0.0

0.0

0.0

0.0

2.7

0.0

0.0

0.0

0.0

0.0

0.0

2.7

0.0

0.0

0.0

0.0

0.0

0.0

2.7

Elastic constants [hcp]

1

2

3

4

5

6

6.1

2.4

1.9

0.0

0.0

0.0

2.4

6.1

1.9

0.0

0.0

0.0

1.9

1.9

7.0

0.0

0.0

0.0

0.0

0.0

0.0

1.1

0.0

0.0

0.0

0.0

0.0

0.0

1.1

0.0

0.0

0.0

0.0

0.0

0.0

1.8