polymlp-00183 (Hg-2024-06-05)

Energy distribution

../../../../_images/distribution2468.png

Prototype structure energy

../../../../_images/polymlp_icsd_pred293.png

Equation of state

../../../../_images/polymlp_eos293.png

Equation of state for each structure

../../../../_images/polymlp_eos_sep293.png

Phonon density of states

../../../../_images/polymlp_phonon_dos293.png

Prototype structure energy

Prototype structure energy

Prototype

MLP (eV/atom)

DFT (eV/atom)

icsd-31692-[Pu(mP16)]

-0.17689

-0.17589

icsd-652876-[hcp-Mg]

-0.17669

-0.17544

icsd-653381-[U]

-0.17537

-0.17433

icsd-652633-[Sm]

-0.17462

-0.17304

icsd-189786-[Si(oS16)]

-0.17392

-0.17793

icsd-52916-[La]

-0.17274

-0.17143

icsd-161381-[K(HP)]

-0.17271

-0.17142

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

-0.17235

-0.17263

icsd-31170-[C(P63mc)]

-0.17181

-0.17012

icsd-109012-[Li(cI16)]

-0.17146

-0.1698

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

-0.17139

-0.17001

icsd-280872-[Ta(tP30)]

-0.17132

-0.16994

icsd-642937-[Mn(cP20)]

-0.1706

-0.17362

icsd-105489-[FeB]

-0.17041

-0.16877

icsd-76041-[U(beta)]

-0.17036

-0.17489

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

-0.17031

-0.17271

icsd-26482-[N2(cP8)]

-0.17001

-0.16986

icsd-30606-[Se(beta)]

-0.16979

-0.17706

icsd-52412-[Sc]

-0.16869

-0.17071

icsd-157920-[IrV]

-0.16864

-0.1683

icsd-97742-[Sb2Te3]

-0.16859

-0.16926

icsd-245956-[Ge]

-0.16841

-0.16954

icsd-648333-[Pa]

-0.16826

-0.16925

icsd-656457-[Po(hR1)]

-0.16807

-0.16855

icsd-173517-[Ge(HP)]

-0.16805

-0.16988

icsd-165725-[Co(tP28)]

-0.16789

-0.16719

icsd-56897-[SmNiSb]

-0.1678

-0.1693

icsd-187431-[CaHg2]

-0.16771

-0.16925

icsd-194468-[I2]

-0.16758

-0.16965

icsd-644520-[N2(epsilon)]

-0.16756

-0.16926

icsd-76156-[bcc-W]

-0.16738

-0.16861

icsd-653797-[Pu(mS34)]

-0.16736

-0.17076

icsd-246446-[Bi(III)]

-0.1673

-0.16852

icsd-43216-[Sn(tI2)]

-0.16695

-0.16827

icsd-108326-[Cr3Si]

-0.16575

-0.16451

icsd-37090-[S6]

-0.1657

-0.15868

icsd-52501-[Te(mP4)]

-0.16533

-0.16544

icsd-108682-[Pr(hP6)]

-0.16513

-0.16411

icsd-43251-[S8(Fddd)]

-0.16301

-0.16379

icsd-57192-[Cs(tP8)]

-0.16239

-0.16471

icsd-52914-[ccp-Cu]

-0.16217

-0.15948

icsd-109018-[Cs(HP)]

-0.16067

-0.15882

icsd-2091-[Se3S5]

-0.16051

-0.1635

icsd-248474-[Pu(oF8)]

-0.16022

-0.1635

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

-0.15998

-0.15975

icsd-162256-[Ga]

-0.15994

-0.1595

icsd-42679-[Sb(mP4)]

-0.15962

-0.16057

icsd-609832-[P(black)]

-0.15929

-0.16126

icsd-189460-[MnP]

-0.15889

-0.16148

icsd-639810-[In]

-0.15818

-0.15787

icsd-168172-[I(Immm)]

-0.15807

-0.15766

icsd-248500-[O2(mS4)]

-0.15795

-0.15834

icsd-236662-[Sn]

-0.15794

-0.15783

icsd-56503-[GaSb]

-0.15789

-0.15784

icsd-653719-[Bi]

-0.15721

-0.1578

icsd-165132-[B28]

-0.15576

-0.15905

icsd-189436-[B(tP50)]

-0.15569

-0.15577

icsd-43539-[Ga(Cmcm)]

-0.15552

-0.1582

icsd-162242-[Ca(III)]

-0.15431

-0.15295

icsd-104296-[Hg(LT)]

-0.15357

-0.1539

icsd-26463-[S12]

-0.15353

-0.15645

icsd-653045-[Se(gamma)]

-0.15346

-0.1502

icsd-28540-[H2]

-0.15343

-0.1525

icsd-15535-[O2(hR2)]

-0.15332

-0.15382

icsd-109027-[Sr(HP)]

-0.15326

-0.15251

icsd-182732-[BN(P1)]

-0.15325

-0.15254

icsd-181082-[C(P1)]

-0.15325

-0.15249

icsd-43211-[Po(alpha)]

-0.15323

-0.15245

icsd-616526-[As]

-0.1532

-0.15322

icsd-31829-[Graphite(3R)]

-0.15273

-0.15456

icsd-24892-[N2]

-0.1525

-0.15192

icsd-182587-[Nickeline-NiAs]

-0.14984

-0.14805

icsd-245950-[Ge(cF136)]

-0.14585

-0.14543

icsd-62747-[B(hR12)]

-0.14371

-0.14592

icsd-185973-[C3N2]

-0.13457

-0.13056

icsd-88815-[Graphite(oS16)]

-0.12453

-0.12009

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

-0.12327

-0.12089

icsd-193439-[Graphite(2H)]

-0.11684

-0.11414

icsd-88820-[Si(HP)]

-0.11066

-0.11509

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

-0.10364

-0.09358

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

-0.07476

-0.08069

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

-0.072

-0.07526

icsd-167204-[Ge(hP8)]

-0.06922

-0.07521

Lattice constants

Lattice constants [Sn(tI2)] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

59.3657

3.901

3.901

3.9011

90.0

90.0

90.0

Lattice constants [Sn] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

119.5665

6.0913

6.0913

3.2224

90.0

90.0

90.0

Lattice constants [Bi] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

119.1108

6.5568

6.1253

3.2401

90.0

113.7509

90.0

Lattice constants [Sm] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

281.1538

3.6269

3.6269

24.6794

90.0

90.0

120.0

Lattice constants [La] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

125.3593

3.6281

3.6281

10.9967

90.0

90.0

120.0

Lattice constants [diamond] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

442.9854

7.6231

7.6231

7.6231

90.0

90.0

90.0

Lattice constants [sc] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

30.7686

3.1335

3.1335

3.1335

90.0

90.0

90.0

Lattice constants [fcc] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

131.6807

5.0875

5.0875

5.0875

90.0

90.0

90.0

Lattice constants [bcc] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

59.365

3.901

3.901

3.901

90.0

90.0

90.0

Lattice constants [hcp] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

61.9221

3.6278

3.6278

5.4329

90.0

90.0

120.0

Elastic constants

Elastic constants [Sn(tI2)]

1

2

3

4

5

6

8.5

7.0

7.0

0.0

0.0

0.0

7.0

8.5

7.0

0.0

0.0

0.0

7.0

7.0

8.5

0.0

0.0

0.0

0.0

0.0

0.0

2.4

0.0

0.0

0.0

0.0

0.0

0.0

2.4

0.0

0.0

0.0

0.0

0.0

0.0

2.4

Elastic constants [Sn]

1

2

3

4

5

6

22.6

0.0

2.5

0.0

0.0

0.0

0.0

22.6

2.5

0.0

0.0

0.0

2.5

2.5

22.0

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

0.0

Elastic constants [Bi]

1

2

3

4

5

6

20.1

0.0

10.1

0.0

2.3

0.0

0.0

27.4

0.0

0.0

0.0

0.0

10.1

0.0

19.4

0.0

0.0

0.0

0.0

0.0

0.0

1.4

0.0

0.0

2.3

0.0

0.0

0.0

5.4

0.0

0.0

0.0

0.0

0.0

0.0

0.2

Elastic constants [Sm]

1

2

3

4

5

6

11.3

6.3

5.0

0.0

0.0

0.0

6.3

11.3

5.0

0.1

0.0

0.0

5.0

5.0

9.9

0.0

0.0

0.0

0.0

0.1

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

2.4

Elastic constants [La]

1

2

3

4

5

6

10.2

5.8

4.6

0.0

0.0

0.0

5.8

10.2

4.6

0.0

0.0

0.0

4.6

4.6

9.1

0.0

0.0

0.0

0.0

0.0

0.0

2.8

0.0

0.0

0.0

0.0

0.0

0.0

2.8

0.0

0.0

0.0

0.0

0.0

0.0

2.1

Elastic constants [diamond]

1

2

3

4

5

6

1.5

2.9

2.9

0.0

0.0

0.0

2.9

1.5

2.9

0.0

0.0

0.0

2.9

2.9

1.5

0.0

0.0

0.0

0.0

0.0

0.0

2.9

0.0

0.0

0.0

0.0

0.0

0.0

2.9

0.0

0.0

0.0

0.0

0.0

0.0

2.9

Elastic constants [sc]

1

2

3

4

5

6

25.7

0.0

0.0

0.0

0.0

0.0

0.0

25.7

0.0

0.0

0.0

0.0

0.0

0.0

25.7

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

0.8

Elastic constants [fcc]

1

2

3

4

5

6

4.8

4.6

4.6

0.0

0.0

0.0

4.6

4.8

4.6

0.0

0.0

0.0

4.6

4.6

4.8

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 [bcc]

1

2

3

4

5

6

8.5

7.0

7.0

0.0

0.0

0.0

7.0

8.5

7.0

0.0

0.0

0.0

7.0

7.0

8.5

0.0

0.0

0.0

0.0

0.0

0.0

2.4

0.0

0.0

0.0

0.0

0.0

0.0

2.4

0.0

0.0

0.0

0.0

0.0

0.0

2.4

Elastic constants [hcp]

1

2

3

4

5

6

12.7

6.7

4.5

0.0

0.0

0.0

6.7

12.7

4.5

0.0

0.0

0.0

4.5

4.5

5.6

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

1.6

0.0

0.0

0.0

0.0

0.0

0.0

2.8