polymlp-00253-hybrid-0010 (Au-2024-06-06-hybrid)

Energy distribution

../../../../_images/distribution2268.png

Prototype structure energy

../../../../_images/polymlp_icsd_pred93.png

Equation of state

../../../../_images/polymlp_eos93.png

Equation of state for each structure

../../../../_images/polymlp_eos_sep93.png

Phonon density of states

../../../../_images/polymlp_phonon_dos93.png

Prototype structure energy

Prototype structure energy

Prototype

MLP (eV/atom)

DFT (eV/atom)

icsd-52914-[ccp-Cu]

-3.04202

-3.04127

icsd-57192-[Cs(tP8)]

-3.04196

-3.04089

icsd-248500-[O2(mS4)]

-3.04176

-3.04126

icsd-104296-[Hg(LT)]

-3.04174

-3.03514

icsd-52501-[Te(mP4)]

-3.04172

-3.04071

icsd-168172-[I(Immm)]

-3.0417

-3.04156

icsd-639810-[In]

-3.04166

-3.04157

icsd-108682-[Pr(hP6)]

-3.04161

-3.03503

icsd-161381-[K(HP)]

-3.03832

-3.03867

icsd-52916-[La]

-3.03828

-3.03862

icsd-652633-[Sm]

-3.03769

-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]

-3.0292

-3.02974

icsd-43216-[Sn(tI2)]

-3.02889

-3.02884

icsd-648333-[Pa]

-3.02888

-3.02885

icsd-246446-[Bi(III)]

-3.02884

-3.02889

icsd-194468-[I2]

-3.02878

-3.02749

icsd-52412-[Sc]

-3.02868

-3.02989

icsd-76156-[bcc-W]

-3.02173

-3.0214

icsd-656457-[Po(hR1)]

-3.02164

-3.02059

icsd-644520-[N2(epsilon)]

-3.02152

-3.02154

icsd-109012-[Li(cI16)]

-3.02145

-3.01528

icsd-30606-[Se(beta)]

-3.01556

-3.01417

icsd-189786-[Si(oS16)]

-3.01548

-3.01358

icsd-248474-[Pu(oF8)]

-3.01392

-3.01356

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

-3.01217

-3.01194

icsd-24892-[N2]

-2.99276

-2.99182

icsd-31829-[Graphite(3R)]

-2.99262

-2.99208

icsd-245956-[Ge]

-2.98929

-2.99079

icsd-609832-[P(black)]

-2.98871

-2.98879

icsd-188336-[(Ca8)xCa2]

-2.9887

-2.98877

icsd-189460-[MnP]

-2.98386

-2.9842

icsd-173517-[Ge(HP)]

-2.98099

-2.9844

icsd-56897-[SmNiSb]

-2.98037

-2.97997

icsd-187431-[CaHg2]

-2.98037

-2.97999

icsd-642937-[Mn(cP20)]

-2.97933

-2.97829

icsd-76041-[U(beta)]

-2.97799

-2.97664

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

-2.97319

-2.97234

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

-2.96818

-2.96787

icsd-162242-[Ca(III)]

-2.96818

-2.96846

icsd-26482-[N2(cP8)]

-2.9645

-2.96466

icsd-27249-[CO]

-2.96449

-2.96465

icsd-280872-[Ta(tP30)]

-2.9622

-2.96113

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

-2.96204

-2.96099

icsd-2091-[Se3S5]

-2.95749

-2.95844

icsd-653797-[Pu(mS34)]

-2.94673

-2.94625

icsd-165725-[Co(tP28)]

-2.93813

-2.93767

icsd-43539-[Ga(Cmcm)]

-2.93076

-2.92869

icsd-62747-[B(hR12)]

-2.92725

-2.92624

icsd-109018-[Cs(HP)]

-2.9251

-2.92438

icsd-165132-[B28]

-2.92183

-2.92052

icsd-108326-[Cr3Si]

-2.92008

-2.91305

icsd-42679-[Sb(mP4)]

-2.91019

-2.90889

icsd-26463-[S12]

-2.90728

-2.90603

icsd-162256-[Ga]

-2.90131

-2.90095

icsd-189436-[B(tP50)]

-2.8961

-2.89524

icsd-56503-[GaSb]

-2.89175

-2.88969

icsd-236662-[Sn]

-2.8917

-2.88965

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

-2.86229

-2.85765

icsd-182587-[Nickeline-NiAs]

-2.85027

-2.8497

icsd-31170-[C(P63mc)]

-2.85023

-2.84958

icsd-15535-[O2(hR2)]

-2.84404

-2.84231

icsd-616526-[As]

-2.84401

-2.84232

icsd-97742-[Sb2Te3]

-2.84401

-2.8437

icsd-653045-[Se(gamma)]

-2.84399

-2.84379

icsd-43211-[Po(alpha)]

-2.84398

-2.84294

icsd-181082-[C(P1)]

-2.84398

-2.84294

icsd-109027-[Sr(HP)]

-2.84398

-2.84291

icsd-182732-[BN(P1)]

-2.84398

-2.84291

icsd-37090-[S6]

-2.82327

-2.82532

icsd-88815-[Graphite(oS16)]

-2.77062

-2.76988

icsd-185973-[C3N2]

-2.7309

-2.73016

icsd-28540-[H2]

-2.61091

-2.61038

icsd-193439-[Graphite(2H)]

-2.49613

-2.49604

icsd-88820-[Si(HP)]

-2.39936

-2.39803

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

-2.33983

-2.33911

icsd-167204-[Ge(hP8)]

-2.33588

-2.33468

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

-2.33478

-2.334

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

-2.33091

-2.33084

icsd-245950-[Ge(cF136)]

-2.32055

-2.31996

Lattice constants

Lattice constants [Sn(tI2)] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

36.0006

3.4989

3.4989

2.9407

90.0

90.0

90.0
Lattice constants [Sn] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

78.3184

5.3415

5.3415

2.745

90.0

90.0

90.0
Lattice constants [Sm] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

160.842

2.9188

2.9188

21.8002

90.0

90.0

120.0
Lattice constants [La] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

71.4779

2.9206

2.9206

9.6763

90.0

90.0

120.0
Lattice constants [diamond] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

231.6268

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

20.6146

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

71.4257

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

35.8252

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

35.7705

2.9092

2.9092

4.8803

90.0

90.0

120.0

Elastic constants

Elastic constants [Sn(tI2)]

1

2

3

4

5

6

141.8

144.0

147.9

0.0

0.0

0.0

144.0

141.8

147.9

0.0

0.0

0.0

147.9

147.9

201.2

0.0

0.0

0.0

0.0

0.0

0.0

34.7

0.0

0.0

0.0

0.0

0.0

0.0

34.7

0.0

0.0

0.0

0.0

0.0

0.0

58.4
Elastic constants [Sn]

1

2

3

4

5

6

251.8

51.3

58.8

0.0

0.0

0.0

51.3

251.8

58.8

0.0

0.0

0.0

58.8

58.8

293.1

0.0

0.0

0.0

0.0

0.0

0.0

2.6

0.0

0.0

0.0

0.0

0.0

0.0

2.6

0.0

0.0

0.0

0.0

0.0

0.0

0.0
Elastic constants [Sm]

1

2

3

4

5

6

187.8

141.6

123.4

1.4

0.0

0.0

141.6

187.8

123.3

0.0

0.0

0.0

123.4

123.3

191.6

0.0

0.0

0.0

1.4

0.0

0.0

18.0

0.0

0.0

0.0

0.0

0.0

0.0

18.0

1.6

0.0

0.0

0.0

0.0

1.6

23.6
Elastic constants [La]

1

2

3

4

5

6

193.0

146.3

124.6

0.0

0.0

0.0

146.3

193.0

124.6

0.0

0.0

0.0

124.6

124.6

190.1

0.0

0.0

0.0

0.0

0.0

0.0

16.7

0.0

0.0

0.0

0.0

0.0

0.0

16.7

0.0

0.0

0.0

0.0

0.0

0.0

23.5
Elastic constants [diamond]

1

2

3

4

5

6

50.8

60.6

60.6

0.0

0.0

0.0

60.6

50.8

60.6

0.0

0.0

0.0

60.6

60.6

50.8

0.0

0.0

0.0

0.0

0.0

0.0

38.5

0.0

0.0

0.0

0.0

0.0

0.0

38.5

0.0

0.0

0.0

0.0

0.0

0.0

38.5
Elastic constants [sc]

1

2

3

4

5

6

279.9

33.1

33.1

0.0

0.0

0.0

33.1

279.9

33.1

0.0

0.0

0.0

33.1

33.1

279.9

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

167.8

143.8

143.8

0.0

0.0

0.0

143.8

167.8

143.8

0.0

0.0

0.0

143.8

143.8

167.8

0.0

0.0

0.0

0.0

0.0

0.0

28.9

0.0

0.0

0.0

0.0

0.0

0.0

28.9

0.0

0.0

0.0

0.0

0.0

0.0

28.9
Elastic constants [bcc]

1

2

3

4

5

6

142.5

152.4

152.4

0.0

0.0

0.0

152.4

142.5

152.4

0.0

0.0

0.0

152.4

152.4

142.5

0.0

0.0

0.0

0.0

0.0

0.0

54.6

0.0

0.0

0.0

0.0

0.0

0.0

54.6

0.0

0.0

0.0

0.0

0.0

0.0

54.6
Elastic constants [hcp]

1

2

3

4

5

6

196.2

146.9

117.1

0.0

0.0

0.0

146.9

196.3

117.2

0.0

0.0

0.0

117.1

117.2

187.2

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

25.5