polymlp-00137-hybrid-0007 (Au-2024-06-06-hybrid)

Energy distribution

../../../../_images/distribution2262.png

Prototype structure energy

../../../../_images/polymlp_icsd_pred87.png

Equation of state

../../../../_images/polymlp_eos87.png

Equation of state for each structure

../../../../_images/polymlp_eos_sep87.png

Phonon density of states

../../../../_images/polymlp_phonon_dos87.png

Prototype structure energy

Prototype structure energy

Prototype

MLP (eV/atom)

DFT (eV/atom)

icsd-52914-[ccp-Cu]

-3.04203

-3.04127

icsd-57192-[Cs(tP8)]

-3.04198

-3.04089

icsd-248500-[O2(mS4)]

-3.04178

-3.04126

icsd-104296-[Hg(LT)]

-3.04175

-3.03514

icsd-52501-[Te(mP4)]

-3.04173

-3.04071

icsd-168172-[I(Immm)]

-3.04171

-3.04156

icsd-639810-[In]

-3.04167

-3.04157

icsd-108682-[Pr(hP6)]

-3.04162

-3.03503

icsd-161381-[K(HP)]

-3.03828

-3.03867

icsd-52916-[La]

-3.03824

-3.03862

icsd-652633-[Sm]

-3.03768

-3.03621

icsd-652876-[hcp-Mg]

-3.03578

-3.03644

icsd-653381-[U]

-3.0357

-3.03632

icsd-31692-[Pu(mP16)]

-3.03568

-3.03463

icsd-157920-[IrV]

-3.02911

-3.02974

icsd-43216-[Sn(tI2)]

-3.02887

-3.02884

icsd-648333-[Pa]

-3.02886

-3.02885

icsd-246446-[Bi(III)]

-3.02882

-3.02889

icsd-194468-[I2]

-3.02872

-3.02749

icsd-52412-[Sc]

-3.02867

-3.02989

icsd-76156-[bcc-W]

-3.0217

-3.0214

icsd-656457-[Po(hR1)]

-3.0216

-3.02059

icsd-644520-[N2(epsilon)]

-3.02148

-3.02154

icsd-109012-[Li(cI16)]

-3.02141

-3.01528

icsd-30606-[Se(beta)]

-3.01553

-3.01417

icsd-189786-[Si(oS16)]

-3.01541

-3.01358

icsd-248474-[Pu(oF8)]

-3.01391

-3.01356

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

-3.01229

-3.01194

icsd-24892-[N2]

-2.99271

-2.99182

icsd-31829-[Graphite(3R)]

-2.99262

-2.99208

icsd-609832-[P(black)]

-2.98867

-2.98879

icsd-188336-[(Ca8)xCa2]

-2.98866

-2.98877

icsd-245956-[Ge]

-2.98827

-2.99079

icsd-189460-[MnP]

-2.98384

-2.9842

icsd-173517-[Ge(HP)]

-2.98206

-2.9844

icsd-56897-[SmNiSb]

-2.98033

-2.97997

icsd-187431-[CaHg2]

-2.98032

-2.97999

icsd-642937-[Mn(cP20)]

-2.97913

-2.97829

icsd-76041-[U(beta)]

-2.97795

-2.97664

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

-2.97313

-2.97234

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

-2.9681

-2.96787

icsd-162242-[Ca(III)]

-2.9681

-2.96846

icsd-26482-[N2(cP8)]

-2.9645

-2.96466

icsd-27249-[CO]

-2.96449

-2.96465

icsd-280872-[Ta(tP30)]

-2.96224

-2.96113

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

-2.96207

-2.96099

icsd-2091-[Se3S5]

-2.95801

-2.95844

icsd-653797-[Pu(mS34)]

-2.94666

-2.94625

icsd-165725-[Co(tP28)]

-2.93815

-2.93767

icsd-43539-[Ga(Cmcm)]

-2.93083

-2.92869

icsd-62747-[B(hR12)]

-2.92727

-2.92624

icsd-109018-[Cs(HP)]

-2.92519

-2.92438

icsd-165132-[B28]

-2.92169

-2.92052

icsd-108326-[Cr3Si]

-2.92007

-2.91305

icsd-42679-[Sb(mP4)]

-2.91016

-2.90889

icsd-26463-[S12]

-2.90724

-2.90603

icsd-162256-[Ga]

-2.9013

-2.90095

icsd-189436-[B(tP50)]

-2.89609

-2.89524

icsd-56503-[GaSb]

-2.89176

-2.88969

icsd-236662-[Sn]

-2.8917

-2.88965

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

-2.86227

-2.85765

icsd-182587-[Nickeline-NiAs]

-2.85026

-2.8497

icsd-31170-[C(P63mc)]

-2.85023

-2.84958

icsd-15535-[O2(hR2)]

-2.84405

-2.84231

icsd-616526-[As]

-2.84402

-2.84232

icsd-97742-[Sb2Te3]

-2.84402

-2.8437

icsd-653045-[Se(gamma)]

-2.844

-2.84379

icsd-43211-[Po(alpha)]

-2.84399

-2.84294

icsd-181082-[C(P1)]

-2.84399

-2.84294

icsd-109027-[Sr(HP)]

-2.84399

-2.84291

icsd-182732-[BN(P1)]

-2.84399

-2.84291

icsd-37090-[S6]

-2.82296

-2.82532

icsd-88815-[Graphite(oS16)]

-2.77062

-2.76988

icsd-185973-[C3N2]

-2.73081

-2.73016

icsd-28540-[H2]

-2.61089

-2.61038

icsd-193439-[Graphite(2H)]

-2.49613

-2.49604

icsd-88820-[Si(HP)]

-2.399

-2.39803

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

-2.3398

-2.33911

icsd-167204-[Ge(hP8)]

-2.33573

-2.33468

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

-2.33478

-2.334

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

-2.33092

-2.33084

icsd-245950-[Ge(cF136)]

-2.32056

-2.31996

Lattice constants

Lattice constants [Sn(tI2)] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

36.0095

3.5004

3.5004

2.939

90.0

90.0

90.0
Lattice constants [Sn] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

78.321

5.3413

5.3413

2.7453

90.0

90.0

90.0
Lattice constants [Sm] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

160.85

2.9185

2.9185

21.8059

90.0

90.0

120.0
Lattice constants [La] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

71.4815

2.9206

2.9206

9.6767

90.0

90.0

120.0
Lattice constants [diamond] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

231.6467

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

20.6152

2.742

2.742

2.742

90.0

90.0

90.0
Lattice constants [fcc] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

71.4279

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

35.8267

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

35.7745

2.9094

2.9094

4.8803

90.0

90.0

120.0

Elastic constants

Elastic constants [Sn(tI2)]

1

2

3

4

5

6

141.2

145.9

147.7

0.0

0.0

0.0

145.9

141.2

147.7

0.0

0.0

0.0

147.7

147.7

199.7

0.0

0.0

0.0

0.0

0.0

0.0

34.1

0.0

0.0

0.0

0.0

0.0

0.0

34.1

0.0

0.0

0.0

0.0

0.0

0.0

58.7
Elastic constants [Sn]

1

2

3

4

5

6

246.4

52.9

59.9

0.0

0.0

0.0

52.9

246.4

59.9

0.0

0.0

0.0

59.9

59.9

300.2

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

189.8

141.9

123.1

1.6

0.0

0.0

141.9

189.9

123.1

0.0

0.0

0.0

123.1

123.1

183.7

0.0

0.0

0.0

1.6

0.0

0.0

16.9

0.0

0.0

0.0

0.0

0.0

0.0

17.0

1.6

0.0

0.0

0.0

0.0

1.6

23.9
Elastic constants [La]

1

2

3

4

5

6

190.0

142.3

124.5

0.0

0.0

0.0

142.3

190.0

124.5

0.0

0.0

0.0

124.5

124.5

182.1

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

16.1

0.0

0.0

0.0

0.0

0.0

0.0

23.7
Elastic constants [diamond]

1

2

3

4

5

6

48.4

61.3

61.3

0.0

0.0

0.0

61.3

48.4

61.3

0.0

0.0

0.0

61.3

61.3

48.4

0.0

0.0

0.0

0.0

0.0

0.0

39.3

0.0

0.0

0.0

0.0

0.0

0.0

39.3

0.0

0.0

0.0

0.0

0.0

0.0

39.3
Elastic constants [sc]

1

2

3

4

5

6

283.2

31.8

31.8

0.0

0.0

0.0

31.8

283.2

31.8

0.0

0.0

0.0

31.8

31.8

283.2

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

169.5

145.7

145.7

0.0

0.0

0.0

145.7

169.5

145.7

0.0

0.0

0.0

145.7

145.7

169.5

0.0

0.0

0.0

0.0

0.0

0.0

29.3

0.0

0.0

0.0

0.0

0.0

0.0

29.3

0.0

0.0

0.0

0.0

0.0

0.0

29.3
Elastic constants [bcc]

1

2

3

4

5

6

141.7

152.6

152.6

0.0

0.0

0.0

152.6

141.7

152.6

0.0

0.0

0.0

152.6

152.6

141.7

0.0

0.0

0.0

0.0

0.0

0.0

53.3

0.0

0.0

0.0

0.0

0.0

0.0

53.3

0.0

0.0

0.0

0.0

0.0

0.0

53.3
Elastic constants [hcp]

1

2

3

4

5

6

196.1

144.5

118.7

0.0

0.0

0.0

144.5

196.1

118.7

0.0

0.0

0.0

118.7

118.7

190.6

0.0

0.0

0.0

0.0

0.0

0.0

17.3

0.0

0.0

0.0

0.0

0.0

0.0

17.3

0.0

0.0

0.0

0.0

0.0

0.0

25.8