polymlp-00183-hybrid-0006 (Au-2024-06-06-hybrid)

Energy distribution

../../../../_images/distribution2265.png

Prototype structure energy

../../../../_images/polymlp_icsd_pred90.png

Equation of state

../../../../_images/polymlp_eos90.png

Equation of state for each structure

../../../../_images/polymlp_eos_sep90.png

Phonon density of states

../../../../_images/polymlp_phonon_dos90.png

Prototype structure energy

Prototype structure energy

Prototype

MLP (eV/atom)

DFT (eV/atom)

icsd-52914-[ccp-Cu]

-3.04197

-3.04127

icsd-57192-[Cs(tP8)]

-3.04192

-3.04089

icsd-248500-[O2(mS4)]

-3.04173

-3.04126

icsd-104296-[Hg(LT)]

-3.0417

-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)]

-3.03826

-3.03867

icsd-52916-[La]

-3.03822

-3.03862

icsd-652633-[Sm]

-3.03752

-3.03621

icsd-652876-[hcp-Mg]

-3.0358

-3.03644

icsd-653381-[U]

-3.03573

-3.03632

icsd-31692-[Pu(mP16)]

-3.03572

-3.03463

icsd-157920-[IrV]

-3.02931

-3.02974

icsd-43216-[Sn(tI2)]

-3.02874

-3.02884

icsd-648333-[Pa]

-3.02873

-3.02885

icsd-246446-[Bi(III)]

-3.02869

-3.02889

icsd-52412-[Sc]

-3.02856

-3.02989

icsd-194468-[I2]

-3.02851

-3.02749

icsd-76156-[bcc-W]

-3.02177

-3.0214

icsd-656457-[Po(hR1)]

-3.02167

-3.02059

icsd-644520-[N2(epsilon)]

-3.02154

-3.02154

icsd-109012-[Li(cI16)]

-3.02146

-3.01528

icsd-189786-[Si(oS16)]

-3.01522

-3.01358

icsd-30606-[Se(beta)]

-3.01504

-3.01417

icsd-248474-[Pu(oF8)]

-3.01387

-3.01356

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

-3.01237

-3.01194

icsd-31829-[Graphite(3R)]

-2.99252

-2.99208

icsd-24892-[N2]

-2.99236

-2.99182

icsd-609832-[P(black)]

-2.98914

-2.98879

icsd-188336-[(Ca8)xCa2]

-2.98912

-2.98877

icsd-245956-[Ge]

-2.98864

-2.99079

icsd-189460-[MnP]

-2.98372

-2.9842

icsd-173517-[Ge(HP)]

-2.98185

-2.9844

icsd-56897-[SmNiSb]

-2.98031

-2.97997

icsd-187431-[CaHg2]

-2.9803

-2.97999

icsd-642937-[Mn(cP20)]

-2.97913

-2.97829

icsd-76041-[U(beta)]

-2.97782

-2.97664

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

-2.97299

-2.97234

icsd-162242-[Ca(III)]

-2.96804

-2.96846

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

-2.96804

-2.96787

icsd-26482-[N2(cP8)]

-2.96437

-2.96466

icsd-27249-[CO]

-2.96435

-2.96465

icsd-280872-[Ta(tP30)]

-2.96139

-2.96113

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

-2.96124

-2.96099

icsd-2091-[Se3S5]

-2.9566

-2.95844

icsd-653797-[Pu(mS34)]

-2.94612

-2.94625

icsd-165725-[Co(tP28)]

-2.93865

-2.93767

icsd-43539-[Ga(Cmcm)]

-2.9303

-2.92869

icsd-62747-[B(hR12)]

-2.92703

-2.92624

icsd-109018-[Cs(HP)]

-2.92478

-2.92438

icsd-165132-[B28]

-2.92122

-2.92052

icsd-108326-[Cr3Si]

-2.92015

-2.91305

icsd-42679-[Sb(mP4)]

-2.9104

-2.90889

icsd-26463-[S12]

-2.90667

-2.90603

icsd-162256-[Ga]

-2.90146

-2.90095

icsd-189436-[B(tP50)]

-2.8959

-2.89524

icsd-56503-[GaSb]

-2.89148

-2.88969

icsd-236662-[Sn]

-2.89142

-2.88965

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

-2.86207

-2.85765

icsd-182587-[Nickeline-NiAs]

-2.85031

-2.8497

icsd-31170-[C(P63mc)]

-2.85029

-2.84958

icsd-15535-[O2(hR2)]

-2.84402

-2.84231

icsd-616526-[As]

-2.84398

-2.84232

icsd-97742-[Sb2Te3]

-2.84398

-2.8437

icsd-653045-[Se(gamma)]

-2.84395

-2.84379

icsd-43211-[Po(alpha)]

-2.84395

-2.84294

icsd-181082-[C(P1)]

-2.84395

-2.84294

icsd-109027-[Sr(HP)]

-2.84395

-2.84291

icsd-182732-[BN(P1)]

-2.84395

-2.84291

icsd-37090-[S6]

-2.82309

-2.82532

icsd-88815-[Graphite(oS16)]

-2.77135

-2.76988

icsd-185973-[C3N2]

-2.73041

-2.73016

icsd-28540-[H2]

-2.61072

-2.61038

icsd-193439-[Graphite(2H)]

-2.49608

-2.49604

icsd-88820-[Si(HP)]

-2.39935

-2.39803

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

-2.33972

-2.33911

icsd-167204-[Ge(hP8)]

-2.33751

-2.33468

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

-2.33483

-2.334

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

-2.33089

-2.33084

icsd-245950-[Ge(cF136)]

-2.32048

-2.31996

Lattice constants

Lattice constants [Sn(tI2)] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

36.0187

3.5023

3.5023

2.9364

90.0

90.0

90.0
Lattice constants [Sn] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

78.3247

5.3424

5.3424

2.7442

90.0

90.0

90.0
Lattice constants [Sm] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

160.8655

2.9168

2.9168

21.8337

90.0

90.0

120.0
Lattice constants [La] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

71.4843

2.92

2.92

9.6807

90.0

90.0

120.0
Lattice constants [diamond] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

231.5944

6.1411

6.1411

6.1411

90.0

90.0

90.0
Lattice constants [sc] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

20.6121

2.7418

2.7418

2.7418

90.0

90.0

90.0
Lattice constants [fcc] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

71.4297

4.1492

4.1492

4.1492

90.0

90.0

90.0
Lattice constants [bcc] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

35.8264

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

35.7732

2.9104

2.9104

4.8765

90.0

90.0

120.0

Elastic constants

Elastic constants [Sn(tI2)]

1

2

3

4

5

6

139.6

144.7

142.6

0.0

0.0

0.0

144.7

139.6

142.6

0.0

0.0

0.0

142.6

142.6

190.7

0.0

0.0

0.0

0.0

0.0

0.0

33.6

0.0

0.0

0.0

0.0

0.0

0.0

33.6

0.0

0.0

0.0

0.0

0.0

0.0

53.4
Elastic constants [Sn]

1

2

3

4

5

6

238.0

72.1

60.2

0.0

0.0

0.0

72.1

238.0

60.2

0.0

0.0

0.0

60.2

60.2

286.5

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

0.0
Elastic constants [Sm]

1

2

3

4

5

6

189.4

139.7

124.9

1.7

0.0

0.0

139.7

189.4

124.9

0.0

0.0

0.0

124.9

124.9

192.1

0.0

0.0

0.0

1.7

0.0

0.0

16.1

0.0

0.0

0.0

0.0

0.0

0.0

16.1

1.7

0.0

0.0

0.0

0.0

1.7

25.1
Elastic constants [La]

1

2

3

4

5

6

185.8

138.3

123.7

0.0

0.0

0.0

138.3

185.8

123.7

0.0

0.0

0.0

123.7

123.7

190.6

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

24.1
Elastic constants [diamond]

1

2

3

4

5

6

49.5

59.6

59.6

0.0

0.0

0.0

59.6

49.5

59.6

0.0

0.0

0.0

59.6

59.6

49.5

0.0

0.0

0.0

0.0

0.0

0.0

39.1

0.0

0.0

0.0

0.0

0.0

0.0

39.1

0.0

0.0

0.0

0.0

0.0

0.0

39.1
Elastic constants [sc]

1

2

3

4

5

6

276.6

30.3

30.3

0.0

0.0

0.0

30.3

276.6

30.3

0.0

0.0

0.0

30.3

30.3

276.6

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

168.1

145.3

145.3

0.0

0.0

0.0

145.3

168.1

145.3

0.0

0.0

0.0

145.3

145.3

168.1

0.0

0.0

0.0

0.0

0.0

0.0

27.5

0.0

0.0

0.0

0.0

0.0

0.0

27.5

0.0

0.0

0.0

0.0

0.0

0.0

27.5
Elastic constants [bcc]

1

2

3

4

5

6

142.5

151.7

151.7

0.0

0.0

0.0

151.7

142.5

151.7

0.0

0.0

0.0

151.7

151.7

142.5

0.0

0.0

0.0

0.0

0.0

0.0

55.3

0.0

0.0

0.0

0.0

0.0

0.0

55.3

0.0

0.0

0.0

0.0

0.0

0.0

55.3
Elastic constants [hcp]

1

2

3

4

5

6

194.3

140.3

123.9

0.0

0.0

0.0

140.3

194.3

123.9

0.0

0.0

0.0

123.9

123.9

191.7

0.0

0.0

0.0

0.0

0.0

0.0

17.5

0.0

0.0

0.0

0.0

0.0

0.0

17.4

0.0

0.0

0.0

0.0

0.0

0.0

27.4