polymlp-00183-hybrid-0008 (Au-2024-06-06-hybrid)

Energy distribution

../../../../_images/distribution2266.png

Prototype structure energy

../../../../_images/polymlp_icsd_pred91.png

Equation of state

../../../../_images/polymlp_eos91.png

Equation of state for each structure

../../../../_images/polymlp_eos_sep91.png

Phonon density of states

../../../../_images/polymlp_phonon_dos91.png

Prototype structure energy

Prototype structure energy

Prototype

MLP (eV/atom)

DFT (eV/atom)

icsd-52914-[ccp-Cu]

-3.04196

-3.04127

icsd-57192-[Cs(tP8)]

-3.04191

-3.04089

icsd-248500-[O2(mS4)]

-3.04173

-3.04126

icsd-104296-[Hg(LT)]

-3.04169

-3.03514

icsd-52501-[Te(mP4)]

-3.04169

-3.04071

icsd-168172-[I(Immm)]

-3.04166

-3.04156

icsd-639810-[In]

-3.04162

-3.04157

icsd-108682-[Pr(hP6)]

-3.04157

-3.03503

icsd-161381-[K(HP)]

-3.03824

-3.03867

icsd-52916-[La]

-3.0382

-3.03862

icsd-652633-[Sm]

-3.03754

-3.03621

icsd-652876-[hcp-Mg]

-3.036

-3.03644

icsd-653381-[U]

-3.03593

-3.03632

icsd-31692-[Pu(mP16)]

-3.03592

-3.03463

icsd-157920-[IrV]

-3.0291

-3.02974

icsd-43216-[Sn(tI2)]

-3.02879

-3.02884

icsd-648333-[Pa]

-3.02878

-3.02885

icsd-246446-[Bi(III)]

-3.02874

-3.02889

icsd-194468-[I2]

-3.02862

-3.02749

icsd-52412-[Sc]

-3.0286

-3.02989

icsd-76156-[bcc-W]

-3.02179

-3.0214

icsd-656457-[Po(hR1)]

-3.0217

-3.02059

icsd-644520-[N2(epsilon)]

-3.02157

-3.02154

icsd-109012-[Li(cI16)]

-3.0215

-3.01528

icsd-189786-[Si(oS16)]

-3.01556

-3.01358

icsd-30606-[Se(beta)]

-3.01537

-3.01417

icsd-248474-[Pu(oF8)]

-3.01389

-3.01356

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

-3.01217

-3.01194

icsd-24892-[N2]

-2.9925

-2.99182

icsd-31829-[Graphite(3R)]

-2.99247

-2.99208

icsd-609832-[P(black)]

-2.98891

-2.98879

icsd-188336-[(Ca8)xCa2]

-2.98889

-2.98877

icsd-245956-[Ge]

-2.98717

-2.99079

icsd-189460-[MnP]

-2.98374

-2.9842

icsd-173517-[Ge(HP)]

-2.98057

-2.9844

icsd-56897-[SmNiSb]

-2.98034

-2.97997

icsd-187431-[CaHg2]

-2.98034

-2.97999

icsd-642937-[Mn(cP20)]

-2.97986

-2.97829

icsd-76041-[U(beta)]

-2.97785

-2.97664

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

-2.97292

-2.97234

icsd-162242-[Ca(III)]

-2.96801

-2.96846

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

-2.96801

-2.96787

icsd-26482-[N2(cP8)]

-2.96438

-2.96466

icsd-27249-[CO]

-2.96437

-2.96465

icsd-280872-[Ta(tP30)]

-2.96166

-2.96113

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

-2.9615

-2.96099

icsd-2091-[Se3S5]

-2.95775

-2.95844

icsd-653797-[Pu(mS34)]

-2.94616

-2.94625

icsd-165725-[Co(tP28)]

-2.93807

-2.93767

icsd-43539-[Ga(Cmcm)]

-2.93024

-2.92869

icsd-62747-[B(hR12)]

-2.92696

-2.92624

icsd-109018-[Cs(HP)]

-2.92493

-2.92438

icsd-165132-[B28]

-2.92128

-2.92052

icsd-108326-[Cr3Si]

-2.91997

-2.91305

icsd-42679-[Sb(mP4)]

-2.91027

-2.90889

icsd-26463-[S12]

-2.90699

-2.90603

icsd-162256-[Ga]

-2.90162

-2.90095

icsd-189436-[B(tP50)]

-2.89601

-2.89524

icsd-56503-[GaSb]

-2.89154

-2.88969

icsd-236662-[Sn]

-2.89149

-2.88965

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

-2.86228

-2.85765

icsd-182587-[Nickeline-NiAs]

-2.85028

-2.8497

icsd-31170-[C(P63mc)]

-2.85027

-2.84958

icsd-15535-[O2(hR2)]

-2.84401

-2.84231

icsd-616526-[As]

-2.84397

-2.84232

icsd-97742-[Sb2Te3]

-2.84397

-2.8437

icsd-653045-[Se(gamma)]

-2.84394

-2.84379

icsd-43211-[Po(alpha)]

-2.84393

-2.84294

icsd-181082-[C(P1)]

-2.84393

-2.84294

icsd-109027-[Sr(HP)]

-2.84393

-2.84291

icsd-182732-[BN(P1)]

-2.84393

-2.84291

icsd-37090-[S6]

-2.82294

-2.82532

icsd-88815-[Graphite(oS16)]

-2.77094

-2.76988

icsd-185973-[C3N2]

-2.73039

-2.73016

icsd-28540-[H2]

-2.6108

-2.61038

icsd-193439-[Graphite(2H)]

-2.49603

-2.49604

icsd-88820-[Si(HP)]

-2.39903

-2.39803

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

-2.33992

-2.33911

icsd-167204-[Ge(hP8)]

-2.33655

-2.33468

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

-2.33487

-2.334

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

-2.33086

-2.33084

icsd-245950-[Ge(cF136)]

-2.32049

-2.31996

Lattice constants

Lattice constants [Sn(tI2)] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

36.0122

3.501

3.501

2.9381

90.0

90.0

90.0
Lattice constants [Sn] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

78.3334

5.3425

5.3425

2.7445

90.0

90.0

90.0
Lattice constants [Sm] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

160.8729

2.9166

2.9166

21.8366

90.0

90.0

120.0
Lattice constants [La] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

71.4851

2.9201

2.9201

9.6806

90.0

90.0

120.0
Lattice constants [diamond] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

231.6253

6.1413

6.1413

6.1413

90.0

90.0

90.0
Lattice constants [sc] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

20.6131

2.7419

2.7419

2.7419

90.0

90.0

90.0
Lattice constants [fcc] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

71.4287

4.1491

4.1491

4.1491

90.0

90.0

90.0
Lattice constants [bcc] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

35.826

3.2966

3.2966

3.2966

90.0

90.0

90.0
Lattice constants [hcp] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

35.7762

2.9102

2.9102

4.8777

90.0

90.0

120.0

Elastic constants

Elastic constants [Sn(tI2)]

1

2

3

4

5

6

140.4

143.2

143.4

0.0

0.0

0.0

143.2

140.4

143.4

0.0

0.0

0.0

143.4

143.4

192.7

0.0

0.0

0.0

0.0

0.0

0.0

33.1

0.0

0.0

0.0

0.0

0.0

0.0

33.1

0.0

0.0

0.0

0.0

0.0

0.0

55.0
Elastic constants [Sn]

1

2

3

4

5

6

239.7

68.6

60.4

0.0

0.0

0.0

68.6

239.7

60.4

0.0

0.0

0.0

60.4

60.4

290.3

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

190.6

141.1

124.8

1.5

0.0

0.0

141.1

190.6

124.8

0.0

0.0

0.0

124.8

124.8

193.6

0.0

0.0

0.0

1.5

0.0

0.0

16.1

0.0

0.0

0.0

0.0

0.0

0.0

16.1

1.5

0.0

0.0

0.0

0.0

1.5

24.7
Elastic constants [La]

1

2

3

4

5

6

186.5

139.0

124.0

0.0

0.0

0.0

139.0

186.5

124.0

0.0

0.0

0.0

124.0

124.0

190.0

0.0

0.0

0.0

0.0

0.0

0.0

15.4

0.0

0.0

0.0

0.0

0.0

0.0

15.4

0.0

0.0

0.0

0.0

0.0

0.0

23.8
Elastic constants [diamond]

1

2

3

4

5

6

48.3

59.5

59.5

0.0

0.0

0.0

59.5

48.3

59.5

0.0

0.0

0.0

59.5

59.5

48.3

0.0

0.0

0.0

0.0

0.0

0.0

38.1

0.0

0.0

0.0

0.0

0.0

0.0

38.1

0.0

0.0

0.0

0.0

0.0

0.0

38.1
Elastic constants [sc]

1

2

3

4

5

6

279.4

29.3

29.3

0.0

0.0

0.0

29.3

279.4

29.3

0.0

0.0

0.0

29.3

29.3

279.4

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

166.9

144.8

144.8

0.0

0.0

0.0

144.8

166.9

144.8

0.0

0.0

0.0

144.8

144.8

166.9

0.0

0.0

0.0

0.0

0.0

0.0

27.0

0.0

0.0

0.0

0.0

0.0

0.0

27.0

0.0

0.0

0.0

0.0

0.0

0.0

27.0
Elastic constants [bcc]

1

2

3

4

5

6

143.5

152.9

152.9

0.0

0.0

0.0

152.9

143.5

152.9

0.0

0.0

0.0

152.9

152.9

143.5

0.0

0.0

0.0

0.0

0.0

0.0

55.9

0.0

0.0

0.0

0.0

0.0

0.0

55.9

0.0

0.0

0.0

0.0

0.0

0.0

55.9
Elastic constants [hcp]

1

2

3

4

5

6

196.6

143.1

123.5

0.0

0.0

0.0

143.1

196.5

123.4

0.0

0.0

0.0

123.5

123.4

195.4

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

26.6