gtinv-313 (As-2021-09-03-all-icsd)

Energy distribution

../../../../_images/distribution1116.png

Equation of state

../../../../_images/e-v55.png

Equation of state for each structure

../../../../_images/e-v-sep1116.png

Prototype structure energy

../../../../_images/icsd-pred1116.png

Phonon density of states

../../../../_images/dos1116.png

Prototype structure energy, Lattice constants, Elastic constants

Prototype structure energy

Prototype

MLP (eV/atom)

DFT (eV/atom)

icsd-31170-[C(P63mc)]

-2.96735

-2.96446

icsd-31829-[Graphite(3R)]

-2.96601

-2.96527

icsd-248500-[O2(mS4)]

-2.96339

-2.96872

icsd-108682-[Pr(hP6)]

-2.95985

-2.95664

icsd-609832-[P(black)]

-2.95287

-2.95009

icsd-31692-[Pu(mP16)]

-2.95006

-2.95566

icsd-236858-[O8]

-2.93589

-2.94074

icsd-37090-[S6]

-2.89586

-2.93493

icsd-189460-[MnP]

-2.88147

-2.88571

icsd-105489-[FeB]

-2.87723

-2.87149

icsd-52501-[Te(mP4)]

-2.87445

-2.8705

icsd-42679-2-[Sb(mP4)-2]

-2.86319

-2.86309

icsd-652876-[hcp-Mg]

-2.861

-2.85637

icsd-653719-[Bi]

-2.86099

-2.86022

icsd-43539-[Ga(Cmcm)]

-2.85962

-2.85674

icsd-656457-[Po(hR1)]

-2.85776

-2.85727

icsd-653045-[Se(gamma)]

-2.85775

-2.85725

icsd-104296-[Hg(LT)]

-2.85775

-2.85736

icsd-52916-[La]

-2.85774

-2.85905

icsd-616526-[As]

-2.85773

-2.85724

icsd-97742-[Sb2Te3]

-2.85768

-2.85706

icsd-181082-[C(P1)]

-2.85766

-2.85729

icsd-109027-[Sr(HP)]

-2.85766

-2.8573

icsd-43211-[Po(alpha)]

-2.85765

-2.85729

icsd-161381-[K(HP)]

-2.85764

-2.85894

icsd-162256-[Ga]

-2.85759

-2.85718

icsd-162242-[Ca(III)]

-2.85754

-2.85874

icsd-42679-[Sb(mP4)]

-2.85443

-2.86172

icsd-28540-[H2]

-2.83033

-2.82544

icsd-43251-[S8(Fddd)]

-2.8182

-2.82128

icsd-182732-[BN(P1)]

-2.81655

-2.81571

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

-2.80373

-2.83547

icsd-76041-[U(beta)]

-2.79466

-2.80763

icsd-2091-[Se3S5]

-2.78701

-2.82288

icsd-26463-[S12]

-2.78616

-2.80858

icsd-280872-[Ta(tP30)]

-2.7802

-2.78682

icsd-30606-[Se(beta)]

-2.77956

-2.79669

icsd-173517-[Ge(HP)]

-2.77222

-2.77231

icsd-188336-[(Ca8)xCa2]

-2.75903

-2.7599

icsd-182587-[Nickeline-NiAs]

-2.758

-2.75883

icsd-245956-[Ge]

-2.75145

-2.75231

icsd-653797-[Pu(mS34)]

-2.74628

-2.75476

icsd-56503-[GaSb]

-2.7396

-2.73919

icsd-236662-[Sn]

-2.73955

-2.73919

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

-2.73915

-2.74007

icsd-652633-[Sm]

-2.7364

-2.73555

icsd-88820-[Si(HP)]

-2.72569

-2.72296

icsd-52412-[Sc]

-2.71029

-2.71145

icsd-248474-[Pu(oF8)]

-2.70658

-2.70431

icsd-109018-[Cs(HP)]

-2.70534

-2.70562

icsd-24892-[N2]

-2.699

-2.69891

icsd-15535-[O2(hR2)]

-2.6967

-2.69906

icsd-167204-[Ge(hP8)]

-2.69461

-2.68566

icsd-88815-[Graphite(oS16)]

-2.69421

-2.70428

icsd-62747-[B(hR12)]

-2.69143

-2.69418

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

-2.69128

-2.6904

icsd-165132-[B28]

-2.6827

-2.70599

icsd-644520-[N2(epsilon)]

-2.66512

-2.66635

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

-2.65843

-2.65545

icsd-109012-[Li(cI16)]

-2.65678

-2.65733

icsd-189786-[Si(oS16)]

-2.62227

-2.61548

icsd-245950-[Ge(cF136)]

-2.61995

-2.61823

icsd-642937-[Mn(cP20)]

-2.61272

-2.61851

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

-2.61159

-2.61068

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

-2.61021

-2.61134

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

-2.59914

-2.60098

icsd-653381-[U]

-2.58487

-2.5851

icsd-185973-[C3N2]

-2.56155

-2.56587

icsd-193439-[Graphite(2H)]

-2.54423

-2.54491

icsd-246446-[Bi(III)]

-2.53202

-2.52846

icsd-639810-[In]

-2.53202

-2.52847

icsd-76156-[bcc-W]

-2.53202

-2.52847

icsd-648333-[Pa]

-2.53199

-2.52846

icsd-43216-[Sn(tI2)]

-2.53195

-2.52846

icsd-189436-[B(tP50)]

-2.52837

-2.52701

icsd-157920-[IrV]

-2.5274

-2.52997

icsd-56897-[SmNiSb]

-2.5241

-2.52542

icsd-187431-[CaHg2]

-2.52369

-2.52608

icsd-57192-[Cs(tP8)]

-2.52178

-2.52035

icsd-165725-[Co(tP28)]

-2.49092

-2.50132

icsd-168172-[I(Immm)]

-2.42865

-2.42686

icsd-52914-[ccp-Cu]

-2.42849

-2.42748

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

-2.42768

-2.42398

icsd-108326-[Cr3Si]

-2.38111

-2.38453

icsd-26482-[N2(cP8)]

-2.13618

-2.13312

icsd-194468-[I2]

-2.13109

-2.1287
Lattice parameters (P(black))

V (A^3/atom)

a (A)

b (A)

c (A)

alpha

beta

gamma

MLP

24.738

3.761

11.763

4.473

90.0

90.0

90.0

DFT

24.757

3.705

11.429

4.677

90.0

90.0

90.0
Elastic constants (P(black))

1

2

3

4

5

6

169.2

36.7

84.4

0.0

0.0

0.0

36.7

112.8

37.1

0.0

0.0

0.0

84.4

37.1

113.2

0.0

0.0

0.0

0.0

0.0

0.0

23.9

0.0

0.0

0.0

0.0

0.0

0.0

58.1

0.0

0.0

0.0

0.0

0.0

0.0

24.9
Lattice parameters (As)

V (A^3/atom)

a (A)

b (A)

c (A)

alpha

beta

gamma

MLP

20.344

3.861

3.861

4.728

90.0

90.0

120.0

DFT

20.395

3.86

3.86

4.741

90.0

90.0

120.0
Elastic constants (As)

1

2

3

4

5

6

135.4

19.3

41.7

31.7

0.0

0.0

19.3

135.4

41.7

-31.7

0.0

0.0

41.7

41.7

113.0

0.0

0.0

0.0

31.7

-31.7

0.0

80.5

0.0

0.0

0.0

0.0

0.0

0.0

80.5

31.7

0.0

0.0

0.0

0.0

31.7

58.1
Lattice parameters (bcc)

V (A^3/atom)

a (A)

b (A)

c (A)

alpha

beta

gamma

MLP

18.966

3.36

3.36

3.36

90.0

90.0

90.0

DFT

19.056

3.365

3.365

3.365

90.0

90.0

90.0
Elastic constants (bcc)

1

2

3

4

5

6

104.6

48.4

48.4

0.0

0.0

0.0

48.4

104.6

48.4

0.0

0.0

0.0

48.4

48.4

104.6

0.0

0.0

0.0

0.0

0.0

0.0

27.6

0.0

0.0

0.0

0.0

0.0

0.0

27.6

0.0

0.0

0.0

0.0

0.0

0.0

27.6
Lattice parameters (fcc)

V (A^3/atom)

a (A)

b (A)

c (A)

alpha

beta

gamma

MLP

19.356

4.262

4.262

4.262

90.0

90.0

90.0

DFT

19.285

4.257

4.257

4.257

90.0

90.0

90.0
Elastic constants (fcc)

1

2

3

4

5

6

54.4

107.4

107.4

0.0

0.0

0.0

107.4

54.4

107.4

0.0

0.0

0.0

107.4

107.4

54.4

0.0

0.0

0.0

0.0

0.0

0.0

-6.1

0.0

0.0

0.0

0.0

0.0

0.0

-6.1

0.0

0.0

0.0

0.0

0.0

0.0

-6.1
Lattice parameters (diamond)

V (A^3/atom)

a (A)

b (A)

c (A)

alpha

beta

gamma

MLP

28.631

6.118

6.118

6.118

90.0

90.0

90.0

DFT

28.581

6.115

6.115

6.115

90.0

90.0

90.0
Elastic constants (diamond)

1

2

3

4

5

6

63.1

72.5

72.5

0.0

0.0

0.0

72.5

63.1

72.5

0.0

0.0

0.0

72.5

72.5

63.1

0.0

0.0

0.0

0.0

0.0

0.0

-15.2

0.0

0.0

0.0

0.0

0.0

0.0

-15.2

0.0

0.0

0.0

0.0

0.0

0.0

-15.2
Lattice parameters (Sb(mP4))

V (A^3/atom)

a (A)

b (A)

c (A)

alpha

beta

gamma

MLP

25.437

4.501

3.743

6.212

90.0

76.47

90.0

DFT

24.705

4.444

3.784

5.883

90.0

92.76

90.0
Elastic constants (Sb(mP4))

1

2

3

4

5

6

69.2

62.5

27.7

0.0

9.1

0.0

62.5

149.9

30.6

0.0

10.8

0.0

27.7

30.6

78.7

0.0

8.5

0.0

0.0

0.0

0.0

19.7

0.0

0.3

9.1

10.8

8.5

0.0

11.7

0.0

0.0

0.0

0.0

0.3

0.0

27.7
Lattice parameters (sc)

V (A^3/atom)

a (A)

b (A)

c (A)

alpha

beta

gamma

MLP

20.344

2.73

2.73

2.73

90.0

90.0

90.0

DFT

20.461

2.735

2.735

2.735

90.0

90.0

90.0
Elastic constants (sc)

1

2

3

4

5

6

202.7

-3.1

-3.1

0.0

0.0

0.0

-3.1

202.7

-3.1

0.0

0.0

0.0

-3.1

-3.1

202.7

0.0

0.0

0.0

0.0

0.0

0.0

35.6

0.0

0.0

0.0

0.0

0.0

0.0

35.6

0.0

0.0

0.0

0.0

0.0

0.0

35.6
Lattice parameters (Bi)

V (A^3/atom)

a (A)

b (A)

c (A)

alpha

beta

gamma

MLP

21.469

5.427

5.718

2.768

90.0

90.0

90.0

DFT

21.746

5.414

5.736

2.801

90.0

90.0

90.0
Elastic constants (Bi)

1

2

3

4

5

6

186.7

28.9

0.4

0.0

0.0

0.0

28.9

61.8

-34.8

0.0

0.0

0.0

0.4

-34.8

181.0

0.0

0.0

0.0

0.0

0.0

0.0

3.6

0.0

0.0

0.0

0.0

0.0

0.0

29.4

0.0

0.0

0.0

0.0

0.0

0.0

-12.9
Lattice parameters (Se(gamma))

V (A^3/atom)

a (A)

b (A)

c (A)

alpha

beta

gamma

MLP

20.344

2.73

2.73

2.73

90.0

90.0

90.0

DFT

20.384

2.732

2.732

2.732

90.0

90.0

90.0
Elastic constants (Se(gamma))

1

2

3

4

5

6

202.7

-3.1

-3.1

0.0

0.0

0.0

-3.1

202.7

-3.1

0.0

0.0

0.0

-3.1

-3.1

202.7

0.0

0.0

0.0

0.0

0.0

0.0

35.6

0.0

0.0

0.0

0.0

0.0

0.0

35.6

0.0

0.0

0.0

0.0

0.0

0.0

35.6
Lattice parameters (2)

V (A^3/atom)

a (A)

b (A)

c (A)

alpha

beta

gamma

MLP

25.437

4.501

3.743

6.212

90.0

76.47

90.0

DFT

25.568

4.643

3.753

5.907

90.0

96.54

90.0
Elastic constants (2)

1

2

3

4

5

6

69.2

62.5

27.7

0.0

9.1

0.0

62.5

149.9

30.6

0.0

10.8

0.0

27.7

30.6

78.7

0.0

8.5

0.0

0.0

0.0

0.0

19.7

0.0

0.3

9.1

10.8

8.5

0.0

11.7

0.0

0.0

0.0

0.0

0.3

0.0

27.7