polymlp-00002-hybrid-0011 (Au-2024-06-06-hybrid)

Energy distribution

../../../../_images/distribution2258.png

Prototype structure energy

../../../../_images/polymlp_icsd_pred83.png

Equation of state

../../../../_images/polymlp_eos83.png

Equation of state for each structure

../../../../_images/polymlp_eos_sep83.png

Phonon density of states

../../../../_images/polymlp_phonon_dos83.png

Prototype structure energy

Prototype structure energy

Prototype

MLP (eV/atom)

DFT (eV/atom)

icsd-52914-[ccp-Cu]

-3.04193

-3.04127

icsd-57192-[Cs(tP8)]

-3.04188

-3.04089

icsd-248500-[O2(mS4)]

-3.04172

-3.04126

icsd-52501-[Te(mP4)]

-3.04169

-3.04071

icsd-168172-[I(Immm)]

-3.04166

-3.04156

icsd-104296-[Hg(LT)]

-3.04166

-3.03514

icsd-639810-[In]

-3.04163

-3.04157

icsd-108682-[Pr(hP6)]

-3.04155

-3.03503

icsd-161381-[K(HP)]

-3.03844

-3.03867

icsd-52916-[La]

-3.03839

-3.03862

icsd-652633-[Sm]

-3.0376

-3.03621

icsd-31692-[Pu(mP16)]

-3.03532

-3.03463

icsd-652876-[hcp-Mg]

-3.03527

-3.03644

icsd-653381-[U]

-3.03523

-3.03632

icsd-157920-[IrV]

-3.02846

-3.02974

icsd-43216-[Sn(tI2)]

-3.02822

-3.02884

icsd-648333-[Pa]

-3.02822

-3.02885

icsd-246446-[Bi(III)]

-3.02819

-3.02889

icsd-52412-[Sc]

-3.02808

-3.02989

icsd-194468-[I2]

-3.02798

-3.02749

icsd-76156-[bcc-W]

-3.02139

-3.0214

icsd-656457-[Po(hR1)]

-3.0213

-3.02059

icsd-644520-[N2(epsilon)]

-3.02118

-3.02154

icsd-109012-[Li(cI16)]

-3.02118

-3.01528

icsd-189786-[Si(oS16)]

-3.019

-3.01358

icsd-30606-[Se(beta)]

-3.01879

-3.01417

icsd-248474-[Pu(oF8)]

-3.01205

-3.01356

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

-3.00906

-3.01194

icsd-24892-[N2]

-2.99253

-2.99182

icsd-31829-[Graphite(3R)]

-2.99251

-2.99208

icsd-609832-[P(black)]

-2.98848

-2.98879

icsd-188336-[(Ca8)xCa2]

-2.98847

-2.98877

icsd-189460-[MnP]

-2.98328

-2.9842

icsd-245956-[Ge]

-2.98324

-2.99079

icsd-76041-[U(beta)]

-2.98227

-2.97664

icsd-173517-[Ge(HP)]

-2.9806

-2.9844

icsd-56897-[SmNiSb]

-2.97926

-2.97997

icsd-187431-[CaHg2]

-2.97926

-2.97999

icsd-642937-[Mn(cP20)]

-2.97777

-2.97829

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

-2.97168

-2.97234

icsd-162242-[Ca(III)]

-2.96804

-2.96846

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

-2.96804

-2.96787

icsd-26482-[N2(cP8)]

-2.96248

-2.96466

icsd-27249-[CO]

-2.96247

-2.96465

icsd-280872-[Ta(tP30)]

-2.96215

-2.96113

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

-2.96194

-2.96099

icsd-2091-[Se3S5]

-2.95617

-2.95844

icsd-653797-[Pu(mS34)]

-2.94815

-2.94625

icsd-165725-[Co(tP28)]

-2.93802

-2.93767

icsd-43539-[Ga(Cmcm)]

-2.93209

-2.92869

icsd-62747-[B(hR12)]

-2.92747

-2.92624

icsd-109018-[Cs(HP)]

-2.92546

-2.92438

icsd-108326-[Cr3Si]

-2.92155

-2.91305

icsd-165132-[B28]

-2.91803

-2.92052

icsd-42679-[Sb(mP4)]

-2.91122

-2.90889

icsd-26463-[S12]

-2.90422

-2.90603

icsd-162256-[Ga]

-2.90064

-2.90095

icsd-189436-[B(tP50)]

-2.89504

-2.89524

icsd-56503-[GaSb]

-2.89191

-2.88969

icsd-236662-[Sn]

-2.89185

-2.88965

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

-2.86232

-2.85765

icsd-182587-[Nickeline-NiAs]

-2.85034

-2.8497

icsd-31170-[C(P63mc)]

-2.85031

-2.84958

icsd-15535-[O2(hR2)]

-2.84362

-2.84231

icsd-97742-[Sb2Te3]

-2.84358

-2.8437

icsd-616526-[As]

-2.84358

-2.84232

icsd-653045-[Se(gamma)]

-2.84356

-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]

-2.82224

-2.82532

icsd-88815-[Graphite(oS16)]

-2.77051

-2.76988

icsd-185973-[C3N2]

-2.72991

-2.73016

icsd-28540-[H2]

-2.61188

-2.61038

icsd-193439-[Graphite(2H)]

-2.49586

-2.49604

icsd-88820-[Si(HP)]

-2.40393

-2.39803

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

-2.33919

-2.33911

icsd-167204-[Ge(hP8)]

-2.33481

-2.33468

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

-2.33473

-2.334

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

-2.33123

-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

35.9961

3.5022

3.5022

2.9347

90.0

90.0

90.0
Lattice constants [Sn] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

78.2747

5.3396

5.3396

2.7453

90.0

90.0

90.0
Lattice constants [Sm] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

160.8937

2.9231

2.9231

21.743

90.0

90.0

120.0
Lattice constants [La] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

71.487

2.9252

2.9252

9.647

90.0

90.0

120.0
Lattice constants [diamond] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

231.6427

6.1415

6.1415

6.1415

90.0

90.0

90.0
Lattice constants [sc] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

20.5929

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

71.4175

4.1489

4.1489

4.1489

90.0

90.0

90.0
Lattice constants [bcc] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

35.8289

3.2967

3.2967

3.2967

90.0

90.0

90.0
Lattice constants [hcp] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

35.7824

2.9186

2.9186

4.8507

90.0

90.0

120.0

Elastic constants

Elastic constants [Sn(tI2)]

1

2

3

4

5

6

132.9

138.1

139.2

0.0

0.0

0.0

138.1

132.9

139.2

0.0

0.0

0.0

139.2

139.2

186.9

0.0

0.0

0.0

0.0

0.0

0.0

30.8

0.0

0.0

0.0

0.0

0.0

0.0

30.8

0.0

0.0

0.0

0.0

0.0

0.0

53.9
Elastic constants [Sn]

1

2

3

4

5

6

209.0

58.2

67.3

0.0

0.0

0.0

58.2

209.0

67.3

0.0

0.0

0.0

67.3

67.3

273.9

0.0

0.0

0.0

0.0

0.0

0.0

3.4

0.0

0.0

0.0

0.0

0.0

0.0

3.4

0.0

0.0

0.0

0.0

0.0

0.0

0.0
Elastic constants [Sm]

1

2

3

4

5

6

180.0

135.6

125.2

2.0

0.0

0.0

135.6

180.0

125.2

0.0

0.0

0.0

125.2

125.2

183.1

0.0

0.0

0.0

2.0

0.0

0.0

16.6

0.0

0.0

0.0

0.0

0.0

0.0

16.6

2.0

0.0

0.0

0.0

0.0

2.0

22.9
Elastic constants [La]

1

2

3

4

5

6

178.6

135.6

126.3

0.0

0.0

0.0

135.6

178.6

126.3

0.0

0.0

0.0

126.3

126.3

181.6

0.0

0.0

0.0

0.0

0.0

0.0

15.9

0.0

0.0

0.0

0.0

0.0

0.0

15.9

0.0

0.0

0.0

0.0

0.0

0.0

22.1
Elastic constants [diamond]

1

2

3

4

5

6

51.9

63.6

63.6

0.0

0.0

0.0

63.6

51.9

63.6

0.0

0.0

0.0

63.6

63.6

51.9

0.0

0.0

0.0

0.0

0.0

0.0

41.7

0.0

0.0

0.0

0.0

0.0

0.0

41.7

0.0

0.0

0.0

0.0

0.0

0.0

41.7
Elastic constants [sc]

1

2

3

4

5

6

218.9

41.2

41.2

0.0

0.0

0.0

41.2

218.9

41.2

0.0

0.0

0.0

41.2

41.2

218.9

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

159.3

140.1

140.1

0.0

0.0

0.0

140.1

159.3

140.1

0.0

0.0

0.0

140.1

140.1

159.3

0.0

0.0

0.0

0.0

0.0

0.0

23.8

0.0

0.0

0.0

0.0

0.0

0.0

23.8

0.0

0.0

0.0

0.0

0.0

0.0

23.8
Elastic constants [bcc]

1

2

3

4

5

6

138.0

148.3

148.3

0.0

0.0

0.0

148.3

138.0

148.3

0.0

0.0

0.0

148.3

148.3

138.0

0.0

0.0

0.0

0.0

0.0

0.0

50.6

0.0

0.0

0.0

0.0

0.0

0.0

50.6

0.0

0.0

0.0

0.0

0.0

0.0

50.6
Elastic constants [hcp]

1

2

3

4

5

6

182.9

135.4

122.6

0.0

0.0

0.0

135.4

182.9

122.6

0.0

0.0

0.0

122.6

122.6

186.9

0.0

0.0

0.0

0.0

0.0

0.0

17.7

0.0

0.0

0.0

0.0

0.0

0.0

17.7

0.0

0.0

0.0

0.0

0.0

0.0

24.7