polymlp-00004-hybrid-0011 (Au-2024-06-06-hybrid)

Energy distribution

../../../../_images/distribution2259.png

Prototype structure energy

../../../../_images/polymlp_icsd_pred84.png

Equation of state

../../../../_images/polymlp_eos84.png

Equation of state for each structure

../../../../_images/polymlp_eos_sep84.png

Phonon density of states

../../../../_images/polymlp_phonon_dos84.png

Prototype structure energy

Prototype structure energy

Prototype

MLP (eV/atom)

DFT (eV/atom)

icsd-52914-[ccp-Cu]

-3.04185

-3.04127

icsd-57192-[Cs(tP8)]

-3.0418

-3.04089

icsd-248500-[O2(mS4)]

-3.04164

-3.04126

icsd-52501-[Te(mP4)]

-3.04161

-3.04071

icsd-104296-[Hg(LT)]

-3.04157

-3.03514

icsd-168172-[I(Immm)]

-3.04157

-3.04156

icsd-639810-[In]

-3.04153

-3.04157

icsd-108682-[Pr(hP6)]

-3.04146

-3.03503

icsd-161381-[K(HP)]

-3.03834

-3.03867

icsd-52916-[La]

-3.03828

-3.03862

icsd-652633-[Sm]

-3.03749

-3.03621

icsd-31692-[Pu(mP16)]

-3.03518

-3.03463

icsd-652876-[hcp-Mg]

-3.03513

-3.03644

icsd-653381-[U]

-3.03508

-3.03632

icsd-157920-[IrV]

-3.02853

-3.02974

icsd-43216-[Sn(tI2)]

-3.02838

-3.02884

icsd-648333-[Pa]

-3.02837

-3.02885

icsd-246446-[Bi(III)]

-3.02834

-3.02889

icsd-52412-[Sc]

-3.02823

-3.02989

icsd-194468-[I2]

-3.02811

-3.02749

icsd-76156-[bcc-W]

-3.0216

-3.0214

icsd-656457-[Po(hR1)]

-3.02151

-3.02059

icsd-644520-[N2(epsilon)]

-3.02139

-3.02154

icsd-109012-[Li(cI16)]

-3.02138

-3.01528

icsd-189786-[Si(oS16)]

-3.01903

-3.01358

icsd-30606-[Se(beta)]

-3.01881

-3.01417

icsd-248474-[Pu(oF8)]

-3.01245

-3.01356

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

-3.00916

-3.01194

icsd-24892-[N2]

-2.99256

-2.99182

icsd-31829-[Graphite(3R)]

-2.99254

-2.99208

icsd-609832-[P(black)]

-2.98844

-2.98879

icsd-188336-[(Ca8)xCa2]

-2.98843

-2.98877

icsd-245956-[Ge]

-2.98326

-2.99079

icsd-189460-[MnP]

-2.98322

-2.9842

icsd-76041-[U(beta)]

-2.98207

-2.97664

icsd-173517-[Ge(HP)]

-2.98076

-2.9844

icsd-56897-[SmNiSb]

-2.97932

-2.97997

icsd-187431-[CaHg2]

-2.97932

-2.97999

icsd-642937-[Mn(cP20)]

-2.97762

-2.97829

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

-2.97174

-2.97234

icsd-162242-[Ca(III)]

-2.96802

-2.96846

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

-2.96802

-2.96787

icsd-26482-[N2(cP8)]

-2.96261

-2.96466

icsd-27249-[CO]

-2.9626

-2.96465

icsd-280872-[Ta(tP30)]

-2.96204

-2.96113

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

-2.96183

-2.96099

icsd-2091-[Se3S5]

-2.95617

-2.95844

icsd-653797-[Pu(mS34)]

-2.94816

-2.94625

icsd-165725-[Co(tP28)]

-2.93782

-2.93767

icsd-43539-[Ga(Cmcm)]

-2.93218

-2.92869

icsd-62747-[B(hR12)]

-2.92733

-2.92624

icsd-109018-[Cs(HP)]

-2.9253

-2.92438

icsd-108326-[Cr3Si]

-2.92143

-2.91305

icsd-165132-[B28]

-2.91807

-2.92052

icsd-42679-[Sb(mP4)]

-2.91115

-2.90889

icsd-26463-[S12]

-2.90428

-2.90603

icsd-162256-[Ga]

-2.90072

-2.90095

icsd-189436-[B(tP50)]

-2.89503

-2.89524

icsd-56503-[GaSb]

-2.89161

-2.88969

icsd-236662-[Sn]

-2.89155

-2.88965

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

-2.86235

-2.85765

icsd-182587-[Nickeline-NiAs]

-2.85032

-2.8497

icsd-31170-[C(P63mc)]

-2.8503

-2.84958

icsd-15535-[O2(hR2)]

-2.84361

-2.84231

icsd-97742-[Sb2Te3]

-2.84358

-2.8437

icsd-616526-[As]

-2.84358

-2.84232

icsd-653045-[Se(gamma)]

-2.84355

-2.84379

icsd-182732-[BN(P1)]

-2.84355

-2.84291

icsd-109027-[Sr(HP)]

-2.84355

-2.84291

icsd-43211-[Po(alpha)]

-2.84355

-2.84294

icsd-181082-[C(P1)]

-2.84355

-2.84294

icsd-37090-[S6]

-2.82228

-2.82532

icsd-88815-[Graphite(oS16)]

-2.77039

-2.76988

icsd-185973-[C3N2]

-2.72991

-2.73016

icsd-28540-[H2]

-2.61173

-2.61038

icsd-193439-[Graphite(2H)]

-2.49592

-2.49604

icsd-88820-[Si(HP)]

-2.40375

-2.39803

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

-2.33931

-2.33911

icsd-167204-[Ge(hP8)]

-2.3348

-2.33468

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

-2.33467

-2.334

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

-2.33118

-2.33084

icsd-245950-[Ge(cF136)]

-2.32059

-2.31996

Lattice constants

Lattice constants [Sn(tI2)] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

35.9975

3.5028

3.5028

2.9339

90.0

90.0

90.0
Lattice constants [Sn] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

78.252

5.3384

5.3384

2.7458

90.0

90.0

90.0
Lattice constants [Sm] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

160.8844

2.9232

2.9232

21.7407

90.0

90.0

120.0
Lattice constants [La] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

71.4827

2.9252

2.9252

9.6462

90.0

90.0

120.0
Lattice constants [diamond] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

231.6314

6.1414

6.1414

6.1414

90.0

90.0

90.0
Lattice constants [sc] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

20.5927

2.741

2.741

2.741

90.0

90.0

90.0
Lattice constants [fcc] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

71.4116

4.1488

4.1488

4.1488

90.0

90.0

90.0
Lattice constants [bcc] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

35.8358

3.2969

3.2969

3.2969

90.0

90.0

90.0
Lattice constants [hcp] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

35.7792

2.9188

2.9188

4.8495

90.0

90.0

120.0

Elastic constants

Elastic constants [Sn(tI2)]

1

2

3

4

5

6

134.6

139.3

141.6

0.0

0.0

0.0

139.3

134.6

141.6

0.0

0.0

0.0

141.6

141.6

191.3

0.0

0.0

0.0

0.0

0.0

0.0

31.5

0.0

0.0

0.0

0.0

0.0

0.0

31.5

0.0

0.0

0.0

0.0

0.0

0.0

54.0
Elastic constants [Sn]

1

2

3

4

5

6

212.3

59.4

68.0

0.0

0.0

0.0

59.4

212.3

68.0

0.0

0.0

0.0

68.0

68.0

272.2

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

0.0
Elastic constants [Sm]

1

2

3

4

5

6

180.1

135.2

125.2

1.9

0.0

0.0

135.2

180.1

125.2

0.0

0.0

0.0

125.2

125.2

183.2

0.0

0.0

0.0

1.9

0.0

0.0

16.9

0.0

0.0

0.0

0.0

0.0

0.0

16.9

2.0

0.0

0.0

0.0

0.0

2.0

22.9
Elastic constants [La]

1

2

3

4

5

6

178.4

135.1

126.1

0.0

0.0

0.0

135.1

178.4

126.1

0.0

0.0

0.0

126.1

126.1

181.3

0.0

0.0

0.0

0.0

0.0

0.0

16.1

0.0

0.0

0.0

0.0

0.0

0.0

16.1

0.0

0.0

0.0

0.0

0.0

0.0

22.1
Elastic constants [diamond]

1

2

3

4

5

6

52.3

63.6

63.6

0.0

0.0

0.0

63.6

52.3

63.6

0.0

0.0

0.0

63.6

63.6

52.3

0.0

0.0

0.0

0.0

0.0

0.0

41.8

0.0

0.0

0.0

0.0

0.0

0.0

41.8

0.0

0.0

0.0

0.0

0.0

0.0

41.8
Elastic constants [sc]

1

2

3

4

5

6

218.3

41.2

41.2

0.0

0.0

0.0

41.2

218.3

41.2

0.0

0.0

0.0

41.2

41.2

218.3

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

159.1

139.0

139.0

0.0

0.0

0.0

139.0

159.1

139.0

0.0

0.0

0.0

139.0

139.0

159.1

0.0

0.0

0.0

0.0

0.0

0.0

23.7

0.0

0.0

0.0

0.0

0.0

0.0

23.7

0.0

0.0

0.0

0.0

0.0

0.0

23.7
Elastic constants [bcc]

1

2

3

4

5

6

139.8

149.5

149.5

0.0

0.0

0.0

149.5

139.8

149.5

0.0

0.0

0.0

149.5

149.5

139.8

0.0

0.0

0.0

0.0

0.0

0.0

51.4

0.0

0.0

0.0

0.0

0.0

0.0

51.4

0.0

0.0

0.0

0.0

0.0

0.0

51.4
Elastic constants [hcp]

1

2

3

4

5

6

183.4

135.4

123.0

0.0

0.0

0.0

135.4

183.4

123.0

0.0

0.0

0.0

123.0

123.0

187.5

0.0

0.0

0.0

0.0

0.0

0.0

18.0

0.0

0.0

0.0

0.0

0.0

0.0

18.0

0.0

0.0

0.0

0.0

0.0

0.0

24.6