pair-33 (Hg-2021-08-10-all-icsd)

Energy distribution

../../../../_images/distribution1445.png

Equation of state

../../../../_images/e-v384.png

Equation of state for each structure

../../../../_images/e-v-sep1445.png

Prototype structure energy

../../../../_images/icsd-pred1445.png

Phonon density of states

../../../../_images/dos1445.png

Prototype structure energy, Lattice constants, Elastic constants

Prototype structure energy

Prototype

MLP (eV/atom)

DFT (eV/atom)

icsd-31692-[Pu(mP16)]

-0.18011

-0.17589

icsd-652876-[hcp-Mg]

-0.17984

-0.17544

icsd-653381-[U]

-0.17854

-0.17433

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

-0.17507

-0.17263

icsd-652633-[Sm]

-0.17383

-0.17304

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

-0.1725

-0.17001

icsd-280872-[Ta(tP30)]

-0.17242

-0.16994

icsd-76041-[U(beta)]

-0.1723

-0.17489

icsd-105489-[FeB]

-0.17162

-0.16877

icsd-189786-[Si(oS16)]

-0.17106

-0.17793

icsd-109012-[Li(cI16)]

-0.17104

-0.1698

icsd-157920-[IrV]

-0.17094

-0.1683

icsd-26482-[N2(cP8)]

-0.17093

-0.16986

icsd-108682-[Pr(hP6)]

-0.16989

-0.16411

icsd-37090-[S6]

-0.16979

-0.15868

icsd-108326-[Cr3Si]

-0.16939

-0.16451

icsd-245956-[Ge]

-0.16892

-0.16954

icsd-52916-[La]

-0.16872

-0.17143

icsd-161381-[K(HP)]

-0.1687

-0.17142

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

-0.16843

-0.17271

icsd-52412-[Sc]

-0.16799

-0.17071

icsd-97742-[Sb2Te3]

-0.16797

-0.16926

icsd-642937-[Mn(cP20)]

-0.16757

-0.17362

icsd-648333-[Pa]

-0.16745

-0.16925

icsd-31170-[C(P63mc)]

-0.16737

-0.17012

icsd-30606-[Se(beta)]

-0.16714

-0.17706

icsd-656457-[Po(hR1)]

-0.16707

-0.16855

icsd-165725-[Co(tP28)]

-0.16698

-0.16719

icsd-194468-[I2]

-0.16653

-0.16965

icsd-56897-[SmNiSb]

-0.16649

-0.1693

icsd-644520-[N2(epsilon)]

-0.16648

-0.16926

icsd-187431-[CaHg2]

-0.16637

-0.16925

icsd-76156-[bcc-W]

-0.16624

-0.16861

icsd-173517-[Ge(HP)]

-0.16617

-0.16988

icsd-246446-[Bi(III)]

-0.16615

-0.16852

icsd-43216-[Sn(tI2)]

-0.16564

-0.16827

icsd-52501-[Te(mP4)]

-0.16469

-0.16544

icsd-43251-[S8(Fddd)]

-0.16368

-0.16379

icsd-109018-[Cs(HP)]

-0.16311

-0.15882

icsd-653797-[Pu(mS34)]

-0.16144

-0.17076

icsd-52914-[ccp-Cu]

-0.15892

-0.15948

icsd-57192-[Cs(tP8)]

-0.15778

-0.16471

icsd-248474-[Pu(oF8)]

-0.15702

-0.1635

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

-0.15558

-0.15975

icsd-162256-[Ga]

-0.15523

-0.1595

icsd-248500-[O2(mS4)]

-0.15389

-0.15834

icsd-168172-[I(Immm)]

-0.15359

-0.15766

icsd-639810-[In]

-0.15314

-0.15787

icsd-42679-[Sb(mP4)]

-0.15279

-0.16057

icsd-189460-[MnP]

-0.15258

-0.16148

icsd-43539-[Ga(Cmcm)]

-0.15172

-0.1582

icsd-56503-[GaSb]

-0.15085

-0.15784

icsd-236662-[Sn]

-0.15073

-0.15783

icsd-26463-[S12]

-0.15072

-0.15645

icsd-28540-[H2]

-0.15062

-0.1525

icsd-2091-[Se3S5]

-0.15057

-0.1635

icsd-15535-[O2(hR2)]

-0.15026

-0.15382

icsd-109027-[Sr(HP)]

-0.15008

-0.15251

icsd-182732-[BN(P1)]

-0.15008

-0.15254

icsd-181082-[C(P1)]

-0.15005

-0.15249

icsd-616526-[As]

-0.15003

-0.15322

icsd-43211-[Po(alpha)]

-0.15001

-0.15245

icsd-653719-[Bi]

-0.14985

-0.1578

icsd-162242-[Ca(III)]

-0.14891

-0.15295

icsd-609832-[P(black)]

-0.14812

-0.16126

icsd-24892-[N2]

-0.14742

-0.15192

icsd-104296-[Hg(LT)]

-0.14742

-0.1539

icsd-245950-[Ge(cF136)]

-0.1465

-0.14543

icsd-182587-[Nickeline-NiAs]

-0.1464

-0.14805

icsd-189436-[B(tP50)]

-0.14625

-0.15577

icsd-653045-[Se(gamma)]

-0.14582

-0.1502

icsd-31829-[Graphite(3R)]

-0.14527

-0.15456

icsd-165132-[B28]

-0.14406

-0.15905

icsd-62747-[B(hR12)]

-0.12961

-0.14592

icsd-185973-[C3N2]

-0.12729

-0.13056

icsd-88820-[Si(HP)]

-0.12472

-0.11509

icsd-193439-[Graphite(2H)]

-0.11298

-0.11414

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

-0.10615

-0.12089

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

-0.10546

-0.09358

icsd-88815-[Graphite(oS16)]

-0.10145

-0.12009

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

-0.08735

-0.07526

icsd-167204-[Ge(hP8)]

-0.07901

-0.07521

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

-0.07832

-0.08069
Lattice parameters (hcp)

V (A^3/atom)

a (A)

b (A)

c (A)

alpha

beta

gamma

MLP

30.934

3.662

6.342

5.328

90.0

90.0

90.0

DFT

29.421

3.535

6.069

5.485

90.0

90.0

90.0
Elastic constants (hcp)

1

2

3

4

5

6

20.5

16.5

18.1

0.0

0.0

0.0

16.5

20.5

18.1

0.0

0.0

0.0

18.1

18.1

25.8

0.0

0.0

0.0

0.0

0.0

0.0

6.0

0.0

0.0

0.0

0.0

0.0

0.0

6.0

0.0

0.0

0.0

0.0

0.0

0.0

2.0
Lattice parameters (Sm)

V (A^3/atom)

a (A)

b (A)

c (A)

alpha

beta

gamma

MLP

31.968

3.664

3.664

24.749

90.0

90.0

120.0

DFT

29.482

3.514

3.514

24.805

90.0

90.0

120.0
Elastic constants (Sm)

1

2

3

4

5

6

12.6

10.1

7.4

0.0

0.0

0.0

10.1

12.6

7.4

0.0

0.0

0.0

7.4

7.4

10.1

0.0

0.0

0.0

0.0

0.0

0.0

3.1

0.0

0.0

0.0

0.0

0.0

0.0

3.1

0.0

0.0

0.0

0.0

0.0

0.0

1.2
Lattice parameters (La)

V (A^3/atom)

a (A)

b (A)

c (A)

alpha

beta

gamma

MLP

32.439

3.688

3.688

11.018

90.0

90.0

120.0

DFT

29.34

3.506

3.506

11.025

90.0

90.0

120.0
Elastic constants (La)

1

2

3

4

5

6

10.1

8.8

3.8

0.0

0.0

0.0

8.8

10.1

3.8

0.0

0.0

0.0

3.8

3.8

2.6

0.0

0.0

0.0

0.0

0.0

0.0

1.7

0.0

0.0

0.0

0.0

0.0

0.0

1.7

0.0

0.0

0.0

0.0

0.0

0.0

0.7
Lattice parameters (Sn(tI2))

V (A^3/atom)

a (A)

b (A)

c (A)

alpha

beta

gamma

MLP

35.38

4.136

4.136

4.136

90.0

90.0

90.0

DFT

27.652

3.81

3.81

3.81

90.0

90.0

90.0
Elastic constants (Sn(tI2))

1

2

3

4

5

6

19.1

12.1

12.1

0.0

0.0

0.0

12.1

19.1

12.1

0.0

0.0

0.0

12.1

12.1

19.1

0.0

0.0

0.0

0.0

0.0

0.0

5.5

0.0

0.0

0.0

0.0

0.0

0.0

5.5

0.0

0.0

0.0

0.0

0.0

0.0

5.5
Lattice parameters (Sn)

V (A^3/atom)

a (A)

b (A)

c (A)

alpha

beta

gamma

MLP

32.8

6.191

6.191

3.423

90.0

90.0

90.0

DFT

28.254

5.979

5.979

3.161

90.0

90.0

90.0
Elastic constants (Sn)

1

2

3

4

5

6

18.4

28.6

10.4

0.0

0.0

0.0

28.6

18.4

10.4

0.0

0.0

0.0

10.4

10.4

15.6

0.0

0.0

0.0

0.0

0.0

0.0

3.0

0.0

0.0

0.0

0.0

0.0

0.0

3.0

0.0

0.0

0.0

0.0

0.0

0.0

2.0
Lattice parameters (bcc)

V (A^3/atom)

a (A)

b (A)

c (A)

alpha

beta

gamma

MLP

35.38

4.136

4.136

4.136

90.0

90.0

90.0

DFT

27.731

3.814

3.814

3.814

90.0

90.0

90.0
Elastic constants (bcc)

1

2

3

4

5

6

19.1

12.1

12.1

0.0

0.0

0.0

12.1

19.1

12.1

0.0

0.0

0.0

12.1

12.1

19.1

0.0

0.0

0.0

0.0

0.0

0.0

5.5

0.0

0.0

0.0

0.0

0.0

0.0

5.5

0.0

0.0

0.0

0.0

0.0

0.0

5.5
Lattice parameters (fcc)

V (A^3/atom)

a (A)

b (A)

c (A)

alpha

beta

gamma

MLP

35.197

5.202

5.202

5.202

90.0

90.0

90.0

DFT

29.68

4.915

4.915

4.915

90.0

90.0

90.0
Elastic constants (fcc)

1

2

3

4

5

6

11.6

4.4

4.4

0.0

0.0

0.0

4.4

11.6

4.4

0.0

0.0

0.0

4.4

4.4

11.6

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

0.0

0.0

0.0

0.0

0.0

0.0

0.1
Lattice parameters (diamond)

V (A^3/atom)

a (A)

b (A)

c (A)

alpha

beta

gamma

MLP

54.784

7.596

7.596

7.596

90.0

90.0

90.0

DFT

45.142

7.121

7.121

7.121

90.0

90.0

90.0
Elastic constants (diamond)

1

2

3

4

5

6

0.7

2.7

2.7

0.0

0.0

0.0

2.7

0.7

2.7

0.0

0.0

0.0

2.7

2.7

0.7

0.0

0.0

0.0

0.0

0.0

0.0

-1.5

0.0

0.0

0.0

0.0

0.0

0.0

-1.5

0.0

0.0

0.0

0.0

0.0

0.0

-1.5
Lattice parameters (sc)

V (A^3/atom)

a (A)

b (A)

c (A)

alpha

beta

gamma

MLP

30.612

3.128

3.128

3.128

90.0

90.0

90.0

DFT

29.002

3.072

3.072

3.072

90.0

90.0

90.0
Elastic constants (sc)

1

2

3

4

5

6

43.4

3.8

3.8

0.0

0.0

0.0

3.8

43.4

3.8

0.0

0.0

0.0

3.8

3.8

43.4

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

-2.8
Lattice parameters (Bi)

V (A^3/atom)

a (A)

b (A)

c (A)

alpha

beta

gamma

MLP

31.804

6.799

6.356

3.399

90.0

120.0

90.0

DFT

28.241

6.386

6.007

3.171

90.0

111.77

90.0
Elastic constants (Bi)

1

2

3

4

5

6

19.0

9.9

9.7

0.0

0.0

0.0

9.9

43.5

9.9

0.0

0.0

0.0

9.7

9.9

19.0

0.0

0.0

0.0

0.0

0.0

0.0

2.1

0.0

0.0

0.0

0.0

0.0

0.0

4.6

0.0

0.0

0.0

0.0

0.0

0.0

2.1